4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide

C22H29N3O — CID 86876623

IUPAC4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
SMILESCC(CCNC(=O)N1CCCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-19(20-9-4-2-5-10-20)13-14-23-22(26)25-16-8-15-24(17-18-25)21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3,(H,23,26)
InChIKeyGELCZKDNFFMORN-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.10
Rot. Bonds5

About 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide

4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide (PubChem CID 86876623) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
PubChem CID86876623
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
SMILESCC(CCNC(=O)N1CCCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-19(20-9-4-2-5-10-20)13-14-23-22(26)25-16-8-15-24(17-18-25)21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3,(H,23,26)
InChIKeyGELCZKDNFFMORN-UHFFFAOYSA-N
XLogP4.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-3-(ethoxymethyl)-N-[(3S)-3-phenylbutyl]piperidine-1-carboxamide
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N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-[(3R)-3-phenylbutyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
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N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113110708
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 125435030
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide (CID 86876623) is 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide is CC(CCNC(=O)N1CCCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GELCZKDNFFMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-19(20-9-4-2-5-10-20)13-14-23-22(26)25-16-8-15-24(17-18-25)21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3,(H,23,26).
What are the key properties of 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide?
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86876623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).