3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

C29H28ClN3O3 — CID 42702097

IUPAC3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESCOc1ccc(CN(CCc2ccccn2)C(=O)Nc2cccc(Cl)c2)cc1OCc1ccccc1
InChIInChI=1S/C29H28ClN3O3/c1-35-27-14-13-23(18-28(27)36-21-22-8-3-2-4-9-22)20-33(17-15-25-11-5-6-16-31-25)29(34)32-26-12-7-10-24(30)19-26/h2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,34)
InChIKeyLJPODQZYTJZFHE-UHFFFAOYSA-N
MW502.01 g/mol
LogP6.60
Rot. Bonds10

About 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42702097) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID42702097
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESCOc1ccc(CN(CCc2ccccn2)C(=O)Nc2cccc(Cl)c2)cc1OCc1ccccc1
InChIInChI=1S/C29H28ClN3O3/c1-35-27-14-13-23(18-28(27)36-21-22-8-3-2-4-9-22)20-33(17-15-25-11-5-6-16-31-25)29(34)32-26-12-7-10-24(30)19-26/h2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,34)
InChIKeyLJPODQZYTJZFHE-UHFFFAOYSA-N
XLogP6.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42701819
3-(3-chlorophenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084605
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707828
N,N-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-pyridin-2-ylethanamine;3-chloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
CID 159141021
3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 166228293
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 42701827
1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42702059

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (CID 42702097) is 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is COc1ccc(CN(CCc2ccccn2)C(=O)Nc2cccc(Cl)c2)cc1OCc1ccccc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is LJPODQZYTJZFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-35-27-14-13-23(18-28(27)36-21-22-8-3-2-4-9-22)20-33(17-15-25-11-5-6-16-31-25)29(34)32-26-12-7-10-24(30)19-26/h2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,34).
What are the key properties of 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 502.01 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42702097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).