4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide

C16H26N4O — CID 43252424

IUPAC4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESNCCCCN1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C16H26N4O/c17-9-4-5-10-19-11-6-12-20(14-13-19)16(21)18-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14,17H2,(H,18,21)
InChIKeyAWADNRQVMGWULR-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.97
Rot. Bonds5

About 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide

4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 43252424) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID43252424
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESNCCCCN1CCCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C16H26N4O/c17-9-4-5-10-19-11-6-12-20(14-13-19)16(21)18-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14,17H2,(H,18,21)
InChIKeyAWADNRQVMGWULR-UHFFFAOYSA-N
XLogP1.97
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
3-(2-hydroxyethyl)-N-phenyl-1,3-diazinane-1-carboxamide
CID 102437931
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
4-(2-aminoethyl)-N-(4-bromophenyl)piperazine-1-carboxamide
CID 108869241
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
N-phenyl-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 121094912
4-[2-(2,4-dichlorophenyl)ethyl]-N-phenylpiperazine-1-carboxamide
CID 113075230

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide (CID 43252424) is 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide is NCCCCN1CCCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is AWADNRQVMGWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c17-9-4-5-10-19-11-6-12-20(14-13-19)16(21)18-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14,17H2,(H,18,21).
What are the key properties of 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide?
4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 43252424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).