1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea

C18H20ClN3O2 — CID 126015956

IUPAC1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
SMILESCC[C@H](C)Oc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-3-13(2)24-17-10-9-14(11-16(17)19)12-20-22-18(23)21-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,21,22,23)/b20-12+/t13-/m0/s1
InChIKeyDUGKTNYRHHFVCF-DZUMZMOTSA-N
MW345.83 g/mol
LogP4.67
Rot. Bonds6

About 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea

1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea (PubChem CID 126015956) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
PubChem CID126015956
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
SMILESCC[C@H](C)Oc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-3-13(2)24-17-10-9-14(11-16(17)19)12-20-22-18(23)21-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,21,22,23)/b20-12+/t13-/m0/s1
InChIKeyDUGKTNYRHHFVCF-DZUMZMOTSA-N
XLogP4.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126019698
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126018731
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126027372
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 126021013
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 9243043
1-phenyl-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5418172
1-(3-chlorophenyl)-3-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110534056
(2R)-2-[4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 124649475
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110532392
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
1-(4-chlorophenyl)-3-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]urea
CID 110535990

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea (CID 126015956) is 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea is CC[C@H](C)Oc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea?
The InChIKey is DUGKTNYRHHFVCF-DZUMZMOTSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-3-13(2)24-17-10-9-14(11-16(17)19)12-20-22-18(23)21-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,21,22,23)/b20-12+/t13-/m0/s1.
What are the key properties of 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea?
1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea has a molecular weight of 345.83 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 126015956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).