2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone

C19H29N3O — CID 120759847

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29N3O/c20-12-17-13-21(14-18(17)16-8-4-3-5-9-16)15-19(23)22-10-6-1-2-7-11-22/h3-5,8-9,17-18H,1-2,6-7,10-15,20H2/t17-,18+/m1/s1
InChIKeyYQYHKWBNWNZQHD-MSOLQXFVSA-N
MW315.46 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 120759847) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID120759847
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29N3O/c20-12-17-13-21(14-18(17)16-8-4-3-5-9-16)15-19(23)22-10-6-1-2-7-11-22/h3-5,8-9,17-18H,1-2,6-7,10-15,20H2/t17-,18+/m1/s1
InChIKeyYQYHKWBNWNZQHD-MSOLQXFVSA-N
XLogP2.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]piperidine-3-carboxamide
CID 120758703
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone (CID 120759847) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone is NC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is YQYHKWBNWNZQHD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O/c20-12-17-13-21(14-18(17)16-8-4-3-5-9-16)15-19(23)22-10-6-1-2-7-11-22/h3-5,8-9,17-18H,1-2,6-7,10-15,20H2/t17-,18+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 315.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 120759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).