N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide

C20H21N3O3 — CID 6959472

IUPACN-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O3/c1-13(22-23-20(25)17-5-3-4-6-18(17)26-2)14-9-11-16(12-10-14)21-19(24)15-7-8-15/h3-6,9-12,15H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyXCNMXJZABUANNY-LPYMAVHISA-N
MW351.41 g/mol
LogP3.20
Rot. Bonds6

About N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide

N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide (PubChem CID 6959472) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
PubChem CID6959472
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O3/c1-13(22-23-20(25)17-5-3-4-6-18(17)26-2)14-9-11-16(12-10-14)21-19(24)15-7-8-15/h3-6,9-12,15H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b22-13+
InChIKeyXCNMXJZABUANNY-LPYMAVHISA-N
XLogP3.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.20
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-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide?
The IUPAC name of N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide (CID 6959472) is N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide.
What is the SMILES notation for N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide?
The canonical SMILES for N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide is COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide?
The InChIKey is XCNMXJZABUANNY-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(22-23-20(25)17-5-3-4-6-18(17)26-2)14-9-11-16(12-10-14)21-19(24)15-7-8-15/h3-6,9-12,15H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b22-13+.
What are the key properties of N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide?
N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide has a molecular weight of 351.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 6959472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).