N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide

C27H35N5O4 — CID 42676735

IUPACN-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)C(=O)c1ccco1
InChIInChI=1S/C27H35N5O4/c1-2-14-32(26(34)24-9-6-19-36-24)20-25(33)28-22-10-12-23(13-11-22)30-15-17-31(18-16-30)27(35)29-21-7-4-3-5-8-21/h2,6,9-13,19,21H,1,3-5,7-8,14-18,20H2,(H,28,33)(H,29,35)
InChIKeyZIGOSRCVKPRELY-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.71
Rot. Bonds8

About N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide

N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42676735) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42676735
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC NameN-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)C(=O)c1ccco1
InChIInChI=1S/C27H35N5O4/c1-2-14-32(26(34)24-9-6-19-36-24)20-25(33)28-22-10-12-23(13-11-22)30-15-17-31(18-16-30)27(35)29-21-7-4-3-5-8-21/h2,6,9-13,19,21H,1,3-5,7-8,14-18,20H2,(H,28,33)(H,29,35)
InChIKeyZIGOSRCVKPRELY-UHFFFAOYSA-N
XLogP3.71
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676680
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676689
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159
4-[4-[[2-[cyclopropanecarbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676603
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide
CID 42676405
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
N-cyclohexyl-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 4169539
N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylcyclopropanecarboxamide
CID 42676346
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496595
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8704277
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42676735) is N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)C(=O)c1ccco1.
What is the InChIKey of N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is ZIGOSRCVKPRELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-2-14-32(26(34)24-9-6-19-36-24)20-25(33)28-22-10-12-23(13-11-22)30-15-17-31(18-16-30)27(35)29-21-7-4-3-5-8-21/h2,6,9-13,19,21H,1,3-5,7-8,14-18,20H2,(H,28,33)(H,29,35).
What are the key properties of N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42676735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).