1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea

C25H18ClN3O — CID 40729498

IUPAC1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
SMILESN#C[C@H](c1ccccc1)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C25H18ClN3O/c26-23-15-19(13-14-21(23)22(16-27)18-7-2-1-3-8-18)28-25(30)29-24-12-6-10-17-9-4-5-11-20(17)24/h1-15,22H,(H2,28,29,30)/t22-/m1/s1
InChIKeyWZHODFZFDOHUGF-JOCHJYFZSA-N
MW411.89 g/mol
LogP6.79
Rot. Bonds4

About 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea

1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea (PubChem CID 40729498) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
PubChem CID40729498
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
SMILESN#C[C@H](c1ccccc1)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C25H18ClN3O/c26-23-15-19(13-14-21(23)22(16-27)18-7-2-1-3-8-18)28-25(30)29-24-12-6-10-17-9-4-5-11-20(17)24/h1-15,22H,(H2,28,29,30)/t22-/m1/s1
InChIKeyWZHODFZFDOHUGF-JOCHJYFZSA-N
XLogP6.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
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
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55780340
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 7831004
2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
1-(2-chloro-4-pyridinyl)-3-naphthalen-1-ylurea
CID 27190760

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea (CID 40729498) is 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea is N#C[C@H](c1ccccc1)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea?
The InChIKey is WZHODFZFDOHUGF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18ClN3O/c26-23-15-19(13-14-21(23)22(16-27)18-7-2-1-3-8-18)28-25(30)29-24-12-6-10-17-9-4-5-11-20(17)24/h1-15,22H,(H2,28,29,30)/t22-/m1/s1.
What are the key properties of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea?
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea has a molecular weight of 411.89 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 40729498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).