1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea

C21H27N3O2 — CID 5148773

IUPAC1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(C)c(C=NNC(=O)Nc2ccccc2C)cc1C(C)C
InChIInChI=1S/C21H27N3O2/c1-6-26-20-11-16(5)17(12-18(20)14(2)3)13-22-24-21(25)23-19-10-8-7-9-15(19)4/h7-14H,6H2,1-5H3,(H2,23,24,25)
InChIKeyGJQVTIDLKXIQED-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.98
Rot. Bonds6

About 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5148773) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5148773
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(C)c(C=NNC(=O)Nc2ccccc2C)cc1C(C)C
InChIInChI=1S/C21H27N3O2/c1-6-26-20-11-16(5)17(12-18(20)14(2)3)13-22-24-21(25)23-19-10-8-7-9-15(19)4/h7-14H,6H2,1-5H3,(H2,23,24,25)
InChIKeyGJQVTIDLKXIQED-UHFFFAOYSA-N
XLogP4.98
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.98
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'}

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Related Compounds

1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5180373
1-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-(2-methylphenyl)urea
CID 926829
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168535289
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide
CID 126224801
N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4019456
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
1-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136781953
1-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3899116
1-(2-methylphenyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5420664
N-(4-ethoxyphenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4576013
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 5148773) is 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea is CCOc1cc(C)c(C=NNC(=O)Nc2ccccc2C)cc1C(C)C.
What is the InChIKey of 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is GJQVTIDLKXIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-6-26-20-11-16(5)17(12-18(20)14(2)3)13-22-24-21(25)23-19-10-8-7-9-15(19)4/h7-14H,6H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 353.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5148773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).