[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone

C16H25N3O2 — CID 43251888

IUPAC[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
SMILESNCCCCN1CCCN(C(=O)c2cccc(O)c2)CC1
InChIInChI=1S/C16H25N3O2/c17-7-1-2-8-18-9-4-10-19(12-11-18)16(21)14-5-3-6-15(20)13-14/h3,5-6,13,20H,1-2,4,7-12,17H2
InChIKeyQBFRSKAQCFAGAD-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.28
Rot. Bonds5

About [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone (PubChem CID 43251888) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
PubChem CID43251888
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
SMILESNCCCCN1CCCN(C(=O)c2cccc(O)c2)CC1
InChIInChI=1S/C16H25N3O2/c17-7-1-2-8-18-9-4-10-19(12-11-18)16(21)14-5-3-6-15(20)13-14/h3,5-6,13,20H,1-2,4,7-12,17H2
InChIKeyQBFRSKAQCFAGAD-UHFFFAOYSA-N
XLogP1.28
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 43251398
[4-(4-aminobutyl)piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 43251809
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 54852636
[4-(4-aminobutyl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone (CID 43251888) is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone is NCCCCN1CCCN(C(=O)c2cccc(O)c2)CC1.
What is the InChIKey of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is QBFRSKAQCFAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c17-7-1-2-8-18-9-4-10-19(12-11-18)16(21)14-5-3-6-15(20)13-14/h3,5-6,13,20H,1-2,4,7-12,17H2.
What are the key properties of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 43251888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).