4-(2-aminoethylamino)azepan-2-one

C8H17N3O — CID 63887291

IUPAC4-(2-aminoethylamino)azepan-2-one
SMILESNCCNC1CCCNC(=O)C1
InChIInChI=1S/C8H17N3O/c9-3-5-10-7-2-1-4-11-8(12)6-7/h7,10H,1-6,9H2,(H,11,12)
InChIKeyPJJBXXYDPWPBPW-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.80
Rot. Bonds3

About 4-(2-aminoethylamino)azepan-2-one

4-(2-aminoethylamino)azepan-2-one (PubChem CID 63887291) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(2-aminoethylamino)azepan-2-one.

Molecular Properties

Compound Name4-(2-aminoethylamino)azepan-2-one
PubChem CID63887291
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name4-(2-aminoethylamino)azepan-2-one
SMILESNCCNC1CCCNC(=O)C1
InChIInChI=1S/C8H17N3O/c9-3-5-10-7-2-1-4-11-8(12)6-7/h7,10H,1-6,9H2,(H,11,12)
InChIKeyPJJBXXYDPWPBPW-UHFFFAOYSA-N
XLogP-0.80
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-hydroxybutylamino)azepan-2-one
CID 106841878
4-(cyclopentylmethylamino)azepan-2-one
CID 63905028
N-ethyl-2-[(2-oxoazepan-4-yl)amino]ethanesulfonamide
CID 106336200
4-(2-morpholin-4-ylethylamino)azepan-2-one
CID 63904459
4-[(1-methylcyclopentyl)methylamino]azepan-2-one
CID 63889274
4-[2-(3-methylphenyl)ethylamino]azepan-2-one
CID 63887888
4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one
CID 106291237
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
CID 115454770
N-ethyl-N-[3-[(2-oxoazepan-4-yl)amino]propyl]methanesulfonamide
CID 63905047
4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one
CID 81130451
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]azepan-2-one
CID 63903892
4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
CID 115564263

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)azepan-2-one?
The IUPAC name of 4-(2-aminoethylamino)azepan-2-one (CID 63887291) is 4-(2-aminoethylamino)azepan-2-one.
What is the SMILES notation for 4-(2-aminoethylamino)azepan-2-one?
The canonical SMILES for 4-(2-aminoethylamino)azepan-2-one is NCCNC1CCCNC(=O)C1.
What is the InChIKey of 4-(2-aminoethylamino)azepan-2-one?
The InChIKey is PJJBXXYDPWPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c9-3-5-10-7-2-1-4-11-8(12)6-7/h7,10H,1-6,9H2,(H,11,12).
What are the key properties of 4-(2-aminoethylamino)azepan-2-one?
4-(2-aminoethylamino)azepan-2-one has a molecular weight of 171.24 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)azepan-2-one is sourced from PubChem (CID 63887291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).