1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C16H21ClN2O3 — CID 167797773

IUPAC1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-5-3-12(15(17)9-14)6-7-18-16(21)19-13-4-2-11(8-13)10-20/h2-5,9,11,13,20H,6-8,10H2,1H3,(H2,18,19,21)/t11-,13+/m0/s1
InChIKeyCMXVKSKEESZBHI-WCQYABFASA-N
MW324.81 g/mol
LogP2.13
Rot. Bonds6

About 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 167797773) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID167797773
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-5-3-12(15(17)9-14)6-7-18-16(21)19-13-4-2-11(8-13)10-20/h2-5,9,11,13,20H,6-8,10H2,1H3,(H2,18,19,21)/t11-,13+/m0/s1
InChIKeyCMXVKSKEESZBHI-WCQYABFASA-N
XLogP2.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
2-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]acetamide
CID 96676269
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100752355
3-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]propanamide
CID 115153007
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
4-acetamido-N-[2-(2-chloro-4-methoxyphenyl)ethyl]benzamide
CID 110795800
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 110789762
N-[2-(2-chloro-4-methoxyphenyl)ethyl]pyridine-4-carboxamide;hydrochloride
CID 110789764
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 96998725

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 167797773) is 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is COc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is CMXVKSKEESZBHI-WCQYABFASA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-22-14-5-3-12(15(17)9-14)6-7-18-16(21)19-13-4-2-11(8-13)10-20/h2-5,9,11,13,20H,6-8,10H2,1H3,(H2,18,19,21)/t11-,13+/m0/s1.
What are the key properties of 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 324.81 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 167797773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).