4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

C29H35N5O4 — CID 42675448

IUPAC4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCCN(C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C29H35N5O4/c1-4-32(5-2)28(36)24-20-23(30-27(35)26-8-6-19-38-26)13-14-25(24)33-15-7-16-34(18-17-33)29(37)31-22-11-9-21(3)10-12-22/h6,8-14,19-20H,4-5,7,15-18H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyXSGJHLGODMDINH-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.07
Rot. Bonds7

About 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42675448) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID42675448
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCCN(C(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C29H35N5O4/c1-4-32(5-2)28(36)24-20-23(30-27(35)26-8-6-19-38-26)13-14-25(24)33-15-7-16-34(18-17-33)29(37)31-22-11-9-21(3)10-12-22/h6,8-14,19-20H,4-5,7,15-18H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyXSGJHLGODMDINH-UHFFFAOYSA-N
XLogP5.07
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.07
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-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 1320461
N,N-diethyl-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066991
N-tert-butyl-4-[4-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42678931
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42671906
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678369
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 42673221
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 42675448) is 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCCN(C(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XSGJHLGODMDINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-4-32(5-2)28(36)24-20-23(30-27(35)26-8-6-19-38-26)13-14-25(24)33-15-7-16-34(18-17-33)29(37)31-22-11-9-21(3)10-12-22/h6,8-14,19-20H,4-5,7,15-18H2,1-3H3,(H,30,35)(H,31,37).
What are the key properties of 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42675448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).