1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea

C17H25N3O — CID 95570926

IUPAC1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C17H25N3O/c1-2-10-18-17(21)19-13-16-9-12-20(14-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H2,18,19,21)/t16-/m0/s1
InChIKeyFHZRJCGNEXHIAK-INIZCTEOSA-N
MW287.41 g/mol
LogP2.04
Rot. Bonds7

About 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea

1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea (PubChem CID 95570926) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
PubChem CID95570926
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C17H25N3O/c1-2-10-18-17(21)19-13-16-9-12-20(14-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H2,18,19,21)/t16-/m0/s1
InChIKeyFHZRJCGNEXHIAK-INIZCTEOSA-N
XLogP2.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 138042011
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
CID 75369445
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 120565090
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565089
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
3-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119866949

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea (CID 95570926) is 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea is C=CCNC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea?
The InChIKey is FHZRJCGNEXHIAK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-10-18-17(21)19-13-16-9-12-20(14-16)11-8-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2,(H2,18,19,21)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea?
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea has a molecular weight of 287.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea is sourced from PubChem (CID 95570926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).