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

C22H23N3O2 — CID 71459061

IUPAC1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H23N3O2/c1-15(25-27)17-9-6-10-19(13-17)22(2,3)24-21(26)23-20-12-11-16-7-4-5-8-18(16)14-20/h4-14,27H,1-3H3,(H2,23,24,26)/b25-15+
InChIKeyAFAJOMGRNOVMMO-MFKUBSTISA-N
MW361.45 g/mol
LogP5.09
Rot. Bonds4

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

1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 71459061) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
PubChem CID71459061
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H23N3O2/c1-15(25-27)17-9-6-10-19(13-17)22(2,3)24-21(26)23-20-12-11-16-7-4-5-8-18(16)14-20/h4-14,27H,1-3H3,(H2,23,24,26)/b25-15+
InChIKeyAFAJOMGRNOVMMO-MFKUBSTISA-N
XLogP5.09
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea (CID 71459061) is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1.
What is the InChIKey of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is AFAJOMGRNOVMMO-MFKUBSTISA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15(25-27)17-9-6-10-19(13-17)22(2,3)24-21(26)23-20-12-11-16-7-4-5-8-18(16)14-20/h4-14,27H,1-3H3,(H2,23,24,26)/b25-15+.
What are the key properties of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea?
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 361.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-naphthalen-2-ylurea is sourced from PubChem (CID 71459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).