N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide

C21H23N3O3 — CID 6958885

IUPACN-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(CC(=O)N/N=C(\C)c2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-14(17-4-3-5-18(13-17)22-21(26)16-8-9-16)23-24-20(25)12-15-6-10-19(27-2)11-7-15/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyWEFHSWDRUHXLJV-OEAKJJBVSA-N
MW365.43 g/mol
LogP3.13
Rot. Bonds7

About N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide

N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide (PubChem CID 6958885) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
PubChem CID6958885
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccc(CC(=O)N/N=C(\C)c2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-14(17-4-3-5-18(13-17)22-21(26)16-8-9-16)23-24-20(25)12-15-6-10-19(27-2)11-7-15/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyWEFHSWDRUHXLJV-OEAKJJBVSA-N
XLogP3.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide (CID 6958885) is N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide is COc1ccc(CC(=O)N/N=C(\C)c2cccc(NC(=O)C3CC3)c2)cc1.
What is the InChIKey of N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is WEFHSWDRUHXLJV-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(17-4-3-5-18(13-17)22-21(26)16-8-9-16)23-24-20(25)12-15-6-10-19(27-2)11-7-15/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,22,26)(H,24,25)/b23-14+.
What are the key properties of N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide?
N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 6958885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).