2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide

C24H21ClN4O3 — CID 18727649

IUPAC2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CC1
InChIInChI=1S/C24H21ClN4O3/c1-32-19-10-11-21(20(14-19)24(31)27-18-8-6-17(25)7-9-18)28-23(30)16-4-2-15(3-5-16)22(26)29-12-13-29/h2-11,14,26H,12-13H2,1H3,(H,27,31)(H,28,30)/b26-22-
InChIKeyUSPKQROCZCGYHA-ROMGYVFFSA-N
MW448.91 g/mol
LogP4.49
Rot. Bonds6

About 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide

2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide (PubChem CID 18727649) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
PubChem CID18727649
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CC1
InChIInChI=1S/C24H21ClN4O3/c1-32-19-10-11-21(20(14-19)24(31)27-18-8-6-17(25)7-9-18)28-23(30)16-4-2-15(3-5-16)22(26)29-12-13-29/h2-11,14,26H,12-13H2,1H3,(H,27,31)(H,28,30)/b26-22-
InChIKeyUSPKQROCZCGYHA-ROMGYVFFSA-N
XLogP4.49
TPSA94.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
CID 134244076
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;N-(4-chlorophenyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 160600543
N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 18728030
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
CID 158897854
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
5-chloro-N-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727814

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide?
The IUPAC name of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide (CID 18727649) is 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide.
What is the SMILES notation for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide?
The canonical SMILES for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CC1.
What is the InChIKey of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide?
The InChIKey is USPKQROCZCGYHA-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-32-19-10-11-21(20(14-19)24(31)27-18-8-6-17(25)7-9-18)28-23(30)16-4-2-15(3-5-16)22(26)29-12-13-29/h2-11,14,26H,12-13H2,1H3,(H,27,31)(H,28,30)/b26-22-.
What are the key properties of 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide?
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide has a molecular weight of 448.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide is sourced from PubChem (CID 18727649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).