[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C16H31N3O2 — CID 62907208

IUPAC[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESNCCCCCN1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C16H31N3O2/c17-7-2-1-3-8-18-9-4-10-19(12-11-18)16(20)15-5-13-21-14-6-15/h15H,1-14,17H2
InChIKeyBBDHFKYBQOVHTB-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.08
Rot. Bonds6

About [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 62907208) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID62907208
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESNCCCCCN1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C16H31N3O2/c17-7-2-1-3-8-18-9-4-10-19(12-11-18)16(20)15-5-13-21-14-6-15/h15H,1-14,17H2
InChIKeyBBDHFKYBQOVHTB-UHFFFAOYSA-N
XLogP1.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
[4-(4-aminobutyl)piperazin-1-yl]-cyclopropylmethanone
CID 43251850
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 43251431
[4-(3-methoxypropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113073396
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
[4-(5-aminopentyl)piperazin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79750598
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
CID 103161379

Frequently Asked Questions

What is the IUPAC name of [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 62907208) is [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is NCCCCCN1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is BBDHFKYBQOVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c17-7-2-1-3-8-18-9-4-10-19(12-11-18)16(20)15-5-13-21-14-6-15/h15H,1-14,17H2.
What are the key properties of [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 297.44 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 62907208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).