1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone

C19H29N3O — CID 156604119

IUPAC1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
SMILESNC1CN(C(=O)CN2CCCCCCC2)CC1c1ccccc1
InChIInChI=1S/C19H29N3O/c20-18-14-22(13-17(18)16-9-5-4-6-10-16)19(23)15-21-11-7-2-1-3-8-12-21/h4-6,9-10,17-18H,1-3,7-8,11-15,20H2
InChIKeyUTVLEODTPAEVQL-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.21
Rot. Bonds3

About 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone

1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone (PubChem CID 156604119) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
PubChem CID156604119
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
SMILESNC1CN(C(=O)CN2CCCCCCC2)CC1c1ccccc1
InChIInChI=1S/C19H29N3O/c20-18-14-22(13-17(18)16-9-5-4-6-10-16)19(23)15-21-11-7-2-1-3-8-12-21/h4-6,9-10,17-18H,1-3,7-8,11-15,20H2
InChIKeyUTVLEODTPAEVQL-UHFFFAOYSA-N
XLogP2.21
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
CID 72855149
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone?
The IUPAC name of 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone (CID 156604119) is 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone.
What is the SMILES notation for 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone?
The canonical SMILES for 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone is NC1CN(C(=O)CN2CCCCCCC2)CC1c1ccccc1.
What is the InChIKey of 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone?
The InChIKey is UTVLEODTPAEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c20-18-14-22(13-17(18)16-9-5-4-6-10-16)19(23)15-21-11-7-2-1-3-8-12-21/h4-6,9-10,17-18H,1-3,7-8,11-15,20H2.
What are the key properties of 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone?
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone has a molecular weight of 315.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone is sourced from PubChem (CID 156604119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).