3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea

C21H21ClN4O2 — CID 166228293

IUPAC3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)N(CCc1ccccn1)Cc1cccnc1
InChIInChI=1S/C21H21ClN4O2/c1-28-20-8-7-17(22)13-19(20)25-21(27)26(15-16-5-4-10-23-14-16)12-9-18-6-2-3-11-24-18/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,25,27)
InChIKeyXIDUPERCQHURJC-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.42
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea

3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 166228293) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID166228293
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)N(CCc1ccccn1)Cc1cccnc1
InChIInChI=1S/C21H21ClN4O2/c1-28-20-8-7-17(22)13-19(20)25-21(27)26(15-16-5-4-10-23-14-16)12-9-18-6-2-3-11-24-18/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,25,27)
InChIKeyXIDUPERCQHURJC-UHFFFAOYSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
N-[2-methoxy-5-[[propyl(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 72846941
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274
3-(2-methoxyphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 16612937
3-(2-chlorophenyl)-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111022328
3-N-(5-chloro-2-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055121
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)urea
CID 42709458
N-[(3,5-dichlorophenyl)methyl]-4-fluoro-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853803

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea (CID 166228293) is 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea is COc1ccc(Cl)cc1NC(=O)N(CCc1ccccn1)Cc1cccnc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is XIDUPERCQHURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-20-8-7-17(22)13-19(20)25-21(27)26(15-16-5-4-10-23-14-16)12-9-18-6-2-3-11-24-18/h2-8,10-11,13-14H,9,12,15H2,1H3,(H,25,27).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea?
3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 396.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 166228293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).