1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea

C23H25N3O2 — CID 71453699

IUPAC1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C23H25N3O2/c1-16(26-28-4)18-10-7-11-20(14-18)23(2,3)25-22(27)24-21-13-12-17-8-5-6-9-19(17)15-21/h5-15H,1-4H3,(H2,24,25,27)/b26-16+
InChIKeyUTPHQVHYYWPKCH-WGOQTCKBSA-N
MW375.47 g/mol
LogP5.27
Rot. Bonds5

About 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea

1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 71453699) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
PubChem CID71453699
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C23H25N3O2/c1-16(26-28-4)18-10-7-11-20(14-18)23(2,3)25-22(27)24-21-13-12-17-8-5-6-9-19(17)15-21/h5-15H,1-4H3,(H2,24,25,27)/b26-16+
InChIKeyUTPHQVHYYWPKCH-WGOQTCKBSA-N
XLogP5.27
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea (CID 71453699) is 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea is CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1.
What is the InChIKey of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is UTPHQVHYYWPKCH-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(26-28-4)18-10-7-11-20(14-18)23(2,3)25-22(27)24-21-13-12-17-8-5-6-9-19(17)15-21/h5-15H,1-4H3,(H2,24,25,27)/b26-16+.
What are the key properties of 1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 375.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-naphthalen-2-ylurea is sourced from PubChem (CID 71453699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).