4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C27H33N5O3 — CID 42676603

IUPAC4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1)C(=O)C1CC1
InChIInChI=1S/C27H33N5O3/c1-3-13-32(26(34)21-7-8-21)19-25(33)28-22-9-11-24(12-10-22)30-14-16-31(17-15-30)27(35)29-23-6-4-5-20(2)18-23/h3-6,9-12,18,21H,1,7-8,13-17,19H2,2H3,(H,28,33)(H,29,35)
InChIKeyTVHRVRAQRXPVEK-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.71
Rot. Bonds8

About 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42676603) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42676603
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1)C(=O)C1CC1
InChIInChI=1S/C27H33N5O3/c1-3-13-32(26(34)21-7-8-21)19-25(33)28-22-9-11-24(12-10-22)30-14-16-31(17-15-30)27(35)29-23-6-4-5-20(2)18-23/h3-6,9-12,18,21H,1,7-8,13-17,19H2,2H3,(H,28,33)(H,29,35)
InChIKeyTVHRVRAQRXPVEK-UHFFFAOYSA-N
XLogP3.71
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676579
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
4-[4-[[2-[cyclobutanecarbonyl(2-methoxyethyl)amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677195
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159
N-tert-butyl-4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677163
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
N-(2-fluorophenyl)-4-[4-[[2-[(3-methoxybenzoyl)-prop-2-enylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676678
N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42676735

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42676603) is 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1)C(=O)C1CC1.
What is the InChIKey of 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is TVHRVRAQRXPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-3-13-32(26(34)21-7-8-21)19-25(33)28-22-9-11-24(12-10-22)30-14-16-31(17-15-30)27(35)29-23-6-4-5-20(2)18-23/h3-6,9-12,18,21H,1,7-8,13-17,19H2,2H3,(H,28,33)(H,29,35).
What are the key properties of 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42676603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).