1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

C20H26N4O — CID 124569007

IUPAC1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cnccc1NC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C20H26N4O/c1-16-13-21-10-7-19(16)23-20(25)22-14-18-9-12-24(15-18)11-8-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H2,21,22,23,25)/t18-/m0/s1
InChIKeyGJHBQYDDBZZIPL-SFHVURJKSA-N
MW338.46 g/mol
LogP3.08
Rot. Bonds6

About 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 124569007) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID124569007
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cnccc1NC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1
InChIInChI=1S/C20H26N4O/c1-16-13-21-10-7-19(16)23-20(25)22-14-18-9-12-24(15-18)11-8-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H2,21,22,23,25)/t18-/m0/s1
InChIKeyGJHBQYDDBZZIPL-SFHVURJKSA-N
XLogP3.08
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953
1-(5-methyl-1,3-thiazol-2-yl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 136522981
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
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
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 120565090
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
CID 120645543

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (CID 124569007) is 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is Cc1cnccc1NC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is GJHBQYDDBZZIPL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-13-21-10-7-19(16)23-20(25)22-14-18-9-12-24(15-18)11-8-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H2,21,22,23,25)/t18-/m0/s1.
What are the key properties of 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 338.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 124569007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).