1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea

C12H17ClN2O2 — CID 47216838

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(Cl)cc1CNC(=O)NC(C)C
InChIInChI=1S/C12H17ClN2O2/c1-8(2)15-12(16)14-7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyJSPANOYMVWUAFH-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.56
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea

1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea (PubChem CID 47216838) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
PubChem CID47216838
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(Cl)cc1CNC(=O)NC(C)C
InChIInChI=1S/C12H17ClN2O2/c1-8(2)15-12(16)14-7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyJSPANOYMVWUAFH-UHFFFAOYSA-N
XLogP2.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-ethyl-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 110775027
1-[(5-chloro-2-methoxyphenyl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996997
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38149207
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119735604
2-(2,4-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33100291
2-(5-chloro-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65312632
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(ethylamino)acetamide
CID 115157863

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea (CID 47216838) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea is COc1ccc(Cl)cc1CNC(=O)NC(C)C.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is JSPANOYMVWUAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8(2)15-12(16)14-7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 256.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 47216838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).