1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea

C23H30N4O2 — CID 120741887

IUPAC1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H30N4O2/c1-2-12-25-23(29)26-20-10-8-17(9-11-20)13-22(28)27-15-19(14-24)21(16-27)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,24H2,1H3,(H2,25,26,29)/t19-,21+/m1/s1
InChIKeyLHXGLKOOUDHGGH-CTNGQTDRSA-N
MW394.52 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea

1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea (PubChem CID 120741887) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea
PubChem CID120741887
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H30N4O2/c1-2-12-25-23(29)26-20-10-8-17(9-11-20)13-22(28)27-15-19(14-24)21(16-27)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,24H2,1H3,(H2,25,26,29)/t19-,21+/m1/s1
InChIKeyLHXGLKOOUDHGGH-CTNGQTDRSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea with MolForge

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 120744894
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-5-oxopentanamide
CID 120745733
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea (CID 120741887) is 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(CC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea?
The InChIKey is LHXGLKOOUDHGGH-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-12-25-23(29)26-20-10-8-17(9-11-20)13-22(28)27-15-19(14-24)21(16-27)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,24H2,1H3,(H2,25,26,29)/t19-,21+/m1/s1.
What are the key properties of 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea?
1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea has a molecular weight of 394.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea is sourced from PubChem (CID 120741887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).