3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide

C20H22Cl2N2O4 — CID 4135027

IUPAC3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide
SMILESCOc1cc(-c2ccc(NC(=O)CCCl)c(OC)c2)ccc1NC(=O)CCCl
InChIInChI=1S/C20H22Cl2N2O4/c1-27-17-11-13(3-5-15(17)23-19(25)7-9-21)14-4-6-16(18(12-14)28-2)24-20(26)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeySXLKVUAFYMXVAQ-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.51
Rot. Bonds9

About 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide

3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide (PubChem CID 4135027) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide
PubChem CID4135027
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Name3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide
SMILESCOc1cc(-c2ccc(NC(=O)CCCl)c(OC)c2)ccc1NC(=O)CCCl
InChIInChI=1S/C20H22Cl2N2O4/c1-27-17-11-13(3-5-15(17)23-19(25)7-9-21)14-4-6-16(18(12-14)28-2)24-20(26)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeySXLKVUAFYMXVAQ-UHFFFAOYSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245
N-(5-acetamido-2-methoxyphenyl)-3-chloropropanamide
CID 43236542
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
3-(4-chloro-2,5-dimethoxyanilino)-N-(2-methoxyphenyl)propanamide
CID 109039398
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-dimethylbenzamide
CID 4537878
2-methoxy-N-[2-methoxy-4-[3-methoxy-4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 1119717
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide (CID 4135027) is 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide is COc1cc(-c2ccc(NC(=O)CCCl)c(OC)c2)ccc1NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide?
The InChIKey is SXLKVUAFYMXVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-27-17-11-13(3-5-15(17)23-19(25)7-9-21)14-4-6-16(18(12-14)28-2)24-20(26)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide?
3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide has a molecular weight of 425.31 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 4135027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).