4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide

C29H39N5O3 — CID 42678938

IUPAC4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C29H39N5O3/c1-29(2,3)31-28(37)34-18-10-17-32(19-20-34)25-14-13-23(30-26(35)22-11-6-4-7-12-22)21-24(25)27(36)33-15-8-5-9-16-33/h4,6-7,11-14,21H,5,8-10,15-20H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyXEZHRARYZFORCS-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.59
Rot. Bonds4

About 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide

4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 42678938) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID42678938
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C29H39N5O3/c1-29(2,3)31-28(37)34-18-10-17-32(19-20-34)25-14-13-23(30-26(35)22-11-6-4-7-12-22)21-24(25)27(36)33-15-8-5-9-16-33/h4,6-7,11-14,21H,5,8-10,15-20H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyXEZHRARYZFORCS-UHFFFAOYSA-N
XLogP4.59
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.59
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-(furan-2-carbonylamino)-2-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42678931
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
4-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059310
4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
4-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054983
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42678533
4-[4-[(4-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678890
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42672076
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 42678938) is 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is XEZHRARYZFORCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-29(2,3)31-28(37)34-18-10-17-32(19-20-34)25-14-13-23(30-26(35)22-11-6-4-7-12-22)21-24(25)27(36)33-15-8-5-9-16-33/h4,6-7,11-14,21H,5,8-10,15-20H2,1-3H3,(H,30,35)(H,31,37).
What are the key properties of 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).