2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C30H35N5O3 — CID 42676767

IUPAC2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCCNC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-3-31-30(38)35(21-24-7-5-4-6-8-24)22-28(36)32-26-13-15-27(16-14-26)33-17-19-34(20-18-33)29(37)25-11-9-23(2)10-12-25/h4-16H,3,17-22H2,1-2H3,(H,31,38)(H,32,36)
InChIKeyHPKCCVMVVRCMSU-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.13
Rot. Bonds8

About 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 42676767) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID42676767
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCCNC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)Cc1ccccc1
InChIInChI=1S/C30H35N5O3/c1-3-31-30(38)35(21-24-7-5-4-6-8-24)22-28(36)32-26-13-15-27(16-14-26)33-17-19-34(20-18-33)29(37)25-11-9-23(2)10-12-25/h4-16H,3,17-22H2,1-2H3,(H,31,38)(H,32,36)
InChIKeyHPKCCVMVVRCMSU-UHFFFAOYSA-N
XLogP4.13
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.13
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

2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
N-benzyl-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclopentanecarboxamide
CID 42676161
4-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42676515
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676763
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-benzyl-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]cyclobutanecarboxamide
CID 42676473

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 42676767) is 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is CCNC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is HPKCCVMVVRCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-3-31-30(38)35(21-24-7-5-4-6-8-24)22-28(36)32-26-13-15-27(16-14-26)33-17-19-34(20-18-33)29(37)25-11-9-23(2)10-12-25/h4-16H,3,17-22H2,1-2H3,(H,31,38)(H,32,36).
What are the key properties of 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 513.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 42676767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).