1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea

C18H18ClN3O2 — CID 124623537

IUPAC1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O2/c1-12(23)11-21-18(24)22-14-7-8-15(17(19)9-14)16(10-20)13-5-3-2-4-6-13/h2-9,12,16,23H,11H2,1H3,(H2,21,22,24)/t12-,16+/m1/s1
InChIKeyKZUCTKGGHDOVFG-WBMJQRKESA-N
MW343.81 g/mol
LogP3.50
Rot. Bonds5

About 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea

1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea (PubChem CID 124623537) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
PubChem CID124623537
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O2/c1-12(23)11-21-18(24)22-14-7-8-15(17(19)9-14)16(10-20)13-5-3-2-4-6-13/h2-9,12,16,23H,11H2,1H3,(H2,21,22,24)/t12-,16+/m1/s1
InChIKeyKZUCTKGGHDOVFG-WBMJQRKESA-N
XLogP3.50
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498
1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554205
methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
CID 9094173
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 7831004
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 60620056
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 55727295
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55780340

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The IUPAC name of 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea (CID 124623537) is 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea is C[C@@H](O)CNC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The InChIKey is KZUCTKGGHDOVFG-WBMJQRKESA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-12(23)11-21-18(24)22-14-7-8-15(17(19)9-14)16(10-20)13-5-3-2-4-6-13/h2-9,12,16,23H,11H2,1H3,(H2,21,22,24)/t12-,16+/m1/s1.
What are the key properties of 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea has a molecular weight of 343.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea is sourced from PubChem (CID 124623537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).