1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea

C20H24N4O3 — CID 87413014

IUPAC1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(N=O)c2)c1
InChIInChI=1S/C20H24N4O3/c1-13-9-10-17(12-18(13)23-26)21-19(25)22-20(3,4)16-8-6-7-15(11-16)14(2)24-27-5/h6-12H,1-5H3,(H2,21,22,25)/b24-14+
InChIKeyDYKQVEGXYVULLG-ZVHZXABRSA-N
MW368.44 g/mol
LogP4.82
Rot. Bonds6

About 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea

1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea (PubChem CID 87413014) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea
PubChem CID87413014
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(N=O)c2)c1
InChIInChI=1S/C20H24N4O3/c1-13-9-10-17(12-18(13)23-26)21-19(25)22-20(3,4)16-8-6-7-15(11-16)14(2)24-27-5/h6-12H,1-5H3,(H2,21,22,25)/b24-14+
InChIKeyDYKQVEGXYVULLG-ZVHZXABRSA-N
XLogP4.82
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea 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

2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
CID 118259596
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 59816790
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea?
The IUPAC name of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea (CID 87413014) is 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea.
What is the SMILES notation for 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea?
The canonical SMILES for 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea is CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(N=O)c2)c1.
What is the InChIKey of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea?
The InChIKey is DYKQVEGXYVULLG-ZVHZXABRSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-9-10-17(12-18(13)23-26)21-19(25)22-20(3,4)16-8-6-7-15(11-16)14(2)24-27-5/h6-12H,1-5H3,(H2,21,22,25)/b24-14+.
What are the key properties of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea?
1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea has a molecular weight of 368.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea is sourced from PubChem (CID 87413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).