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

C17H33N3O — CID 106825958

IUPAC[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCCN(CCCCN)CC2)CCCCC1
InChIInChI=1S/C17H33N3O/c1-17(8-3-2-4-9-17)16(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h2-15,18H2,1H3
InChIKeyUVAJLKCQQWDQMX-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.23
Rot. Bonds5

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

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone (PubChem CID 106825958) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
PubChem CID106825958
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CCCN(CCCCN)CC2)CCCCC1
InChIInChI=1S/C17H33N3O/c1-17(8-3-2-4-9-17)16(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h2-15,18H2,1H3
InChIKeyUVAJLKCQQWDQMX-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825954
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 80660920
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
CID 103161379
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone (CID 106825958) is [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)N2CCCN(CCCCN)CC2)CCCCC1.
What is the InChIKey of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is UVAJLKCQQWDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-17(8-3-2-4-9-17)16(21)20-13-7-12-19(14-15-20)11-6-5-10-18/h2-15,18H2,1H3.
What are the key properties of [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone?
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 295.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106825958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).