4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one

C14H27N3O — CID 106615853

IUPAC4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one
SMILESCCCN(CC1CCCN1)C1CCCNC(=O)C1
InChIInChI=1S/C14H27N3O/c1-2-9-17(11-12-5-3-7-15-12)13-6-4-8-16-14(18)10-13/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyGDVVFQCEHCENGL-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.12
Rot. Bonds5

About 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one

4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one (PubChem CID 106615853) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one
PubChem CID106615853
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one
SMILESCCCN(CC1CCCN1)C1CCCNC(=O)C1
InChIInChI=1S/C14H27N3O/c1-2-9-17(11-12-5-3-7-15-12)13-6-4-8-16-14(18)10-13/h12-13,15H,2-11H2,1H3,(H,16,18)
InChIKeyGDVVFQCEHCENGL-UHFFFAOYSA-N
XLogP1.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-N-(pyrrolidin-2-ylmethyl)cyclohexanamine
CID 106603994
N-propyl-N-(pyrrolidin-2-ylmethyl)oxan-4-amine
CID 106604067
3-propan-2-yl-N-propyl-N-(pyrrolidin-2-ylmethyl)cyclohexan-1-amine
CID 107449581
N-propyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 106603889
2-methyl-N-propyl-N-(pyrrolidin-2-ylmethyl)cyclopentan-1-amine
CID 106604021
N-butyl-5-oxo-N-(pyrrolidin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 106611873
N-butyl-N-(pyrrolidin-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 106604683
N-propyl-N-(pyrrolidin-2-ylmethyl)-6-oxaspiro[4.5]decan-9-amine
CID 106615997
N-propyl-N-(pyrrolidin-2-ylmethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 106615927
N-(2-butoxyethyl)-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104979302
N-butyl-4-propan-2-yl-N-(pyrrolidin-2-ylmethyl)cycloheptan-1-amine
CID 106604985
4-[ethyl(piperidin-4-yl)amino]azepan-2-one
CID 63886911

Frequently Asked Questions

What is the IUPAC name of 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one?
The IUPAC name of 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one (CID 106615853) is 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one.
What is the SMILES notation for 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one?
The canonical SMILES for 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one is CCCN(CC1CCCN1)C1CCCNC(=O)C1.
What is the InChIKey of 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one?
The InChIKey is GDVVFQCEHCENGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-2-9-17(11-12-5-3-7-15-12)13-6-4-8-16-14(18)10-13/h12-13,15H,2-11H2,1H3,(H,16,18).
What are the key properties of 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one?
4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one has a molecular weight of 253.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(pyrrolidin-2-ylmethyl)amino]azepan-2-one is sourced from PubChem (CID 106615853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).