4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide

C28H37N5O3 — CID 42676680

IUPAC4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C28H37N5O3/c1-22(34)33(20-23-8-4-2-5-9-23)21-27(35)29-25-12-14-26(15-13-25)31-16-18-32(19-17-31)28(36)30-24-10-6-3-7-11-24/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3,(H,29,35)(H,30,36)
InChIKeyUKFCLBZJQOHSCA-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.84
Rot. Bonds7

About 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide

4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 42676680) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID42676680
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C28H37N5O3/c1-22(34)33(20-23-8-4-2-5-9-23)21-27(35)29-25-12-14-26(15-13-25)31-16-18-32(19-17-31)28(36)30-24-10-6-3-7-11-24/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3,(H,29,35)(H,30,36)
InChIKeyUKFCLBZJQOHSCA-UHFFFAOYSA-N
XLogP3.84
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
2-[acetyl(benzyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113161313
N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676735
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113162820
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
2-[acetyl(pyridin-4-ylmethyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113163901
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113163705
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide (CID 42676680) is 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide is CC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)Cc1ccccc1.
What is the InChIKey of 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is UKFCLBZJQOHSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-22(34)33(20-23-8-4-2-5-9-23)21-27(35)29-25-12-14-26(15-13-25)31-16-18-32(19-17-31)28(36)30-24-10-6-3-7-11-24/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-21H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 42676680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).