1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea

C20H26N4O — CID 95570929

IUPAC1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C20H26N4O/c25-20(22-14-18-7-4-10-21-13-18)23-15-19-9-12-24(16-19)11-8-17-5-2-1-3-6-17/h1-7,10,13,19H,8-9,11-12,14-16H2,(H2,22,23,25)/t19-/m0/s1
InChIKeyDGISLJJYNVFRCL-IBGZPJMESA-N
MW338.46 g/mol
LogP2.45
Rot. Bonds7

About 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea

1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 95570929) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID95570929
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C20H26N4O/c25-20(22-14-18-7-4-10-21-13-18)23-15-19-9-12-24(16-19)11-8-17-5-2-1-3-6-17/h1-7,10,13,19H,8-9,11-12,14-16H2,(H2,22,23,25)/t19-/m0/s1
InChIKeyDGISLJJYNVFRCL-IBGZPJMESA-N
XLogP2.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 124569007
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 138042011
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
1-(5-methyl-1,3-thiazol-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 136522981
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
3-phenyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propanamide
CID 16895855
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
2-[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 115647965
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea (CID 95570929) is 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)NC[C@@H]1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DGISLJJYNVFRCL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(22-14-18-7-4-10-21-13-18)23-15-19-9-12-24(16-19)11-8-17-5-2-1-3-6-17/h1-7,10,13,19H,8-9,11-12,14-16H2,(H2,22,23,25)/t19-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea?
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 338.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 95570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).