(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C16H29N3O2 — CID 66008772

IUPAC(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCC(C(=O)N2CCCN(CC3CCCO3)CC2)C1
InChIInChI=1S/C16H29N3O2/c17-14-5-4-13(11-14)16(20)19-7-2-6-18(8-9-19)12-15-3-1-10-21-15/h13-15H,1-12,17H2
InChIKeyVKMCBGSTAHZLHZ-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.83
Rot. Bonds3

About (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 66008772) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID66008772
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCC(C(=O)N2CCCN(CC3CCCO3)CC2)C1
InChIInChI=1S/C16H29N3O2/c17-14-5-4-13(11-14)16(20)19-7-2-6-18(8-9-19)12-15-3-1-10-21-15/h13-15H,1-12,17H2
InChIKeyVKMCBGSTAHZLHZ-UHFFFAOYSA-N
XLogP0.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844119
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876001
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
2-amino-2-cyclopropyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60963202

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 66008772) is (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is NC1CCC(C(=O)N2CCCN(CC3CCCO3)CC2)C1.
What is the InChIKey of (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VKMCBGSTAHZLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c17-14-5-4-13(11-14)16(20)19-7-2-6-18(8-9-19)12-15-3-1-10-21-15/h13-15H,1-12,17H2.
What are the key properties of (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 295.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 66008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).