4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C31H37N5O4 — CID 42677224

IUPAC4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H37N5O4/c1-4-17-36(30(38)24-7-15-28(40-3)16-8-24)22-29(37)32-25-11-13-27(14-12-25)34-18-20-35(21-19-34)31(39)33-26-9-5-23(2)6-10-26/h5-16H,4,17-22H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyZDKXAZLSBYWAIW-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.85
Rot. Bonds9

About 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42677224) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42677224
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H37N5O4/c1-4-17-36(30(38)24-7-15-28(40-3)16-8-24)22-29(37)32-25-11-13-27(14-12-25)34-18-20-35(21-19-34)31(39)33-26-9-5-23(2)6-10-26/h5-16H,4,17-22H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyZDKXAZLSBYWAIW-UHFFFAOYSA-N
XLogP4.85
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-[4-[[2-[propanoyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42675081
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 42676189
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675184
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677195
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676579

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42677224) is 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ZDKXAZLSBYWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-4-17-36(30(38)24-7-15-28(40-3)16-8-24)22-29(37)32-25-11-13-27(14-12-25)34-18-20-35(21-19-34)31(39)33-26-9-5-23(2)6-10-26/h5-16H,4,17-22H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42677224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).