4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C26H41N5O3 — CID 42675434

IUPAC4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C26H41N5O3/c1-5-29(6-2)25(33)22-18-21(28-24(32)20-10-7-8-11-20)12-13-23(22)30-14-9-15-31(17-16-30)26(34)27-19(3)4/h12-13,18-20H,5-11,14-17H2,1-4H3,(H,27,34)(H,28,32)
InChIKeyQGVDRHIBJHZJFS-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.93
Rot. Bonds7

About 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 42675434) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID42675434
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C26H41N5O3/c1-5-29(6-2)25(33)22-18-21(28-24(32)20-10-7-8-11-20)12-13-23(22)30-14-9-15-31(17-16-30)26(34)27-19(3)4/h12-13,18-20H,5-11,14-17H2,1-4H3,(H,27,34)(H,28,32)
InChIKeyQGVDRHIBJHZJFS-UHFFFAOYSA-N
XLogP3.93
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.93
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

N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42673267
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 42675434) is 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is QGVDRHIBJHZJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-5-29(6-2)25(33)22-18-21(28-24(32)20-10-7-8-11-20)12-13-23(22)30-14-9-15-31(17-16-30)26(34)27-19(3)4/h12-13,18-20H,5-11,14-17H2,1-4H3,(H,27,34)(H,28,32).
What are the key properties of 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42675434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).