[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone

C16H31N3O — CID 107174533

IUPAC[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
SMILESCC(CN)CN1CCCN(C(=O)C2CCCC2C)CC1
InChIInChI=1S/C16H31N3O/c1-13(11-17)12-18-7-4-8-19(10-9-18)16(20)15-6-3-5-14(15)2/h13-15H,3-12,17H2,1-2H3
InChIKeyJWMUGTFUOWAAFN-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.55
Rot. Bonds4

About [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone

[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone (PubChem CID 107174533) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone.

Molecular Properties

Compound Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
PubChem CID107174533
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
SMILESCC(CN)CN1CCCN(C(=O)C2CCCC2C)CC1
InChIInChI=1S/C16H31N3O/c1-13(11-17)12-18-7-4-8-19(10-9-18)16(20)15-6-3-5-14(15)2/h13-15H,3-12,17H2,1-2H3
InChIKeyJWMUGTFUOWAAFN-UHFFFAOYSA-N
XLogP1.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 43251966
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107174530
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 43252022
(2-amino-3-methylcyclohexyl)-(4-ethylpiperazin-1-yl)methanone
CID 55116652
2-[4-(2-methylcyclopentanecarbonyl)piperazin-1-yl]propanenitrile
CID 107178572
cyclopropyl-[4-[(2-methylcyclopentyl)methyl]-1,4-diazepan-1-yl]methanone
CID 167912690

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone?
The IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone (CID 107174533) is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone.
What is the SMILES notation for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone?
The canonical SMILES for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone is CC(CN)CN1CCCN(C(=O)C2CCCC2C)CC1.
What is the InChIKey of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone?
The InChIKey is JWMUGTFUOWAAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-13(11-17)12-18-7-4-8-19(10-9-18)16(20)15-6-3-5-14(15)2/h13-15H,3-12,17H2,1-2H3.
What are the key properties of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone?
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone has a molecular weight of 281.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone is sourced from PubChem (CID 107174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).