2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one

C30H43ClN4O — CID 69141067

IUPAC2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)CCN(CC1CC1)C(C)c1ccccc1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H43ClN4O/c1-22(2)14-15-35(21-25-8-9-25)23(3)27-6-4-5-7-29(27)33-16-18-34(19-17-33)30(36)28(32)20-24-10-12-26(31)13-11-24/h4-7,10-13,22-23,25,28H,8-9,14-21,32H2,1-3H3
InChIKeyWPIZLTHXLDFCPU-UHFFFAOYSA-N
MW511.15 g/mol
LogP5.38
Rot. Bonds11

About 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one

2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 69141067) has the molecular formula C30H43ClN4O and a molecular weight of 511.15 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
PubChem CID69141067
Molecular FormulaC30H43ClN4O
Molecular Weight511.15 g/mol
Exact Mass510.31
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)CCN(CC1CC1)C(C)c1ccccc1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H43ClN4O/c1-22(2)14-15-35(21-25-8-9-25)23(3)27-6-4-5-7-29(27)33-16-18-34(19-17-33)30(36)28(32)20-24-10-12-26(31)13-11-24/h4-7,10-13,22-23,25,28H,8-9,14-21,32H2,1-3H3
InChIKeyWPIZLTHXLDFCPU-UHFFFAOYSA-N
XLogP5.38
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
N-[3-(4-chlorophenyl)-1-[4-[2-[1-[cyclohexylmethyl(cyclopropylmethyl)amino]ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]quinoline-6-carboxamide
CID 10146660
(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxobutanamide
CID 69077941
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008866
2-amino-3-(4-chlorophenyl)-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-1-one
CID 69409244
N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 69410718
2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
CID 18380763
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
N-[1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-(2-fluorophenyl)propanamide
CID 75153234
N-[(4-chlorophenyl)methyl]-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107948

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one (CID 69141067) is 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one is CC(C)CCN(CC1CC1)C(C)c1ccccc1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is WPIZLTHXLDFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN4O/c1-22(2)14-15-35(21-25-8-9-25)23(3)27-6-4-5-7-29(27)33-16-18-34(19-17-33)30(36)28(32)20-24-10-12-26(31)13-11-24/h4-7,10-13,22-23,25,28H,8-9,14-21,32H2,1-3H3.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one?
2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 511.15 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 69141067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).