1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea

C18H18ClN3O2 — CID 86996997

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCOc1ccc(Cl)cc1CNC(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-12(14-5-3-13(10-20)4-6-14)22-18(23)21-11-15-9-16(19)7-8-17(15)24-2/h3-9,12H,11H2,1-2H3,(H2,21,22,23)
InChIKeyRMXIMFHGYDNDNJ-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.78
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea

1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea (PubChem CID 86996997) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
PubChem CID86996997
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCOc1ccc(Cl)cc1CNC(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-12(14-5-3-13(10-20)4-6-14)22-18(23)21-11-15-9-16(19)7-8-17(15)24-2/h3-9,12H,11H2,1-2H3,(H2,21,22,23)
InChIKeyRMXIMFHGYDNDNJ-UHFFFAOYSA-N
XLogP3.78
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
2-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 8866171
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38149207
N-[1-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 43874167
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9092722
1-[1-(4-tert-butylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 60541279
2-(2-chloro-4-cyanophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8977221
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea (CID 86996997) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea is COc1ccc(Cl)cc1CNC(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The InChIKey is RMXIMFHGYDNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-12(14-5-3-13(10-20)4-6-14)22-18(23)21-11-15-9-16(19)7-8-17(15)24-2/h3-9,12H,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea has a molecular weight of 343.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea is sourced from PubChem (CID 86996997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).