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

C19H22N4O4 — CID 87412758

IUPAC1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-12-8-9-16(11-17(12)23(26)27)20-18(24)21-19(3,4)15-7-5-6-14(10-15)13(2)22-25/h5-11,25H,1-4H3,(H2,20,21,24)/b22-13+
InChIKeyQKYXECHPFGJWES-LPYMAVHISA-N
MW370.41 g/mol
LogP4.16
Rot. Bonds5

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

1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 87412758) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
PubChem CID87412758
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-12-8-9-16(11-17(12)23(26)27)20-18(24)21-19(3,4)15-7-5-6-14(10-15)13(2)22-25/h5-11,25H,1-4H3,(H2,20,21,24)/b22-13+
InChIKeyQKYXECHPFGJWES-LPYMAVHISA-N
XLogP4.16
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
CID 5072186
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
CID 118259613
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea (CID 87412758) is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is QKYXECHPFGJWES-LPYMAVHISA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12-8-9-16(11-17(12)23(26)27)20-18(24)21-19(3,4)15-7-5-6-14(10-15)13(2)22-25/h5-11,25H,1-4H3,(H2,20,21,24)/b22-13+.
What are the key properties of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea?
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 370.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 87412758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).