N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

C49H62N6O4 — CID 67323767

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(C)(C)C)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C49H62N6O4/c1-38(57)52-29-31-53(32-30-52)45-22-15-42(16-23-45)37-55(47(58)24-17-39-11-18-43(19-12-39)49(2,3)4)46(35-40-9-7-6-8-10-40)48(59)54-27-25-51(26-28-54)36-41-13-20-44(21-14-41)50(5)33-34-56/h6-24,46,56H,25-37H2,1-5H3
InChIKeyXIBGHTCPHHUWAN-UHFFFAOYSA-N
MW799.07 g/mol
LogP6.08
Rot. Bonds14

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 67323767) has the molecular formula C49H62N6O4 and a molecular weight of 799.07 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID67323767
Molecular FormulaC49H62N6O4
Molecular Weight799.07 g/mol
Exact Mass798.48
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(C)(C)C)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1
InChIInChI=1S/C49H62N6O4/c1-38(57)52-29-31-53(32-30-52)45-22-15-42(16-23-45)37-55(47(58)24-17-39-11-18-43(19-12-39)49(2,3)4)46(35-40-9-7-6-8-10-40)48(59)54-27-25-51(26-28-54)36-41-13-20-44(21-14-41)50(5)33-34-56/h6-24,46,56H,25-37H2,1-5H3
InChIKeyXIBGHTCPHHUWAN-UHFFFAOYSA-N
XLogP6.08
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67324683
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 141390280
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 53304070
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propoxyphenyl)prop-2-enamide
CID 53304069
3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67323877
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 67323284
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67324765
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propoxyphenyl)prop-2-enamide
CID 67323971
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 53303422
N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (CID 67323767) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(C)(C)C)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is XIBGHTCPHHUWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N6O4/c1-38(57)52-29-31-53(32-30-52)45-22-15-42(16-23-45)37-55(47(58)24-17-39-11-18-43(19-12-39)49(2,3)4)46(35-40-9-7-6-8-10-40)48(59)54-27-25-51(26-28-54)36-41-13-20-44(21-14-41)50(5)33-34-56/h6-24,46,56H,25-37H2,1-5H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 799.07 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 67323767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).