1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea

C16H21ClN4O2 — CID 94042521

IUPAC1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H21ClN4O2/c1-3-23-11-9-19-16(22)20-14(15-18-8-10-21(15)2)12-4-6-13(17)7-5-12/h4-8,10,14H,3,9,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKZPDEHDIJULDHL-AWEZNQCLSA-N
MW336.82 g/mol
LogP2.50
Rot. Bonds7

About 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea

1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea (PubChem CID 94042521) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
PubChem CID94042521
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H21ClN4O2/c1-3-23-11-9-19-16(22)20-14(15-18-8-10-21(15)2)12-4-6-13(17)7-5-12/h4-8,10,14H,3,9,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKZPDEHDIJULDHL-AWEZNQCLSA-N
XLogP2.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95129972
1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36506060
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-propoxybenzamide
CID 27034768
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-ethoxypyridine-3-carboxamide
CID 41037851
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea (CID 94042521) is 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea is CCOCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea?
The InChIKey is KZPDEHDIJULDHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-3-23-11-9-19-16(22)20-14(15-18-8-10-21(15)2)12-4-6-13(17)7-5-12/h4-8,10,14H,3,9,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea?
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea has a molecular weight of 336.82 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea is sourced from PubChem (CID 94042521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).