3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide

C27H25Cl2N3O2 — CID 89031459

IUPAC3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
SMILESC=CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(-c2cc(C(=O)NC3CC3)ccc2C)cc1N
InChIInChI=1S/C27H25Cl2N3O2/c1-3-32(15-17-5-11-23(28)24(29)12-17)27(34)21-10-7-18(14-25(21)30)22-13-19(6-4-16(22)2)26(33)31-20-8-9-20/h3-7,10-14,20H,1,8-9,15,30H2,2H3,(H,31,33)
InChIKeyACDNGMKIFGUVCG-UHFFFAOYSA-N
MW494.42 g/mol
LogP6.23
Rot. Bonds7

About 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide

3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 89031459) has the molecular formula C27H25Cl2N3O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID89031459
Molecular FormulaC27H25Cl2N3O2
Molecular Weight494.42 g/mol
Exact Mass493.13
IUPAC Name3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide
SMILESC=CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(-c2cc(C(=O)NC3CC3)ccc2C)cc1N
InChIInChI=1S/C27H25Cl2N3O2/c1-3-32(15-17-5-11-23(28)24(29)12-17)27(34)21-10-7-18(14-25(21)30)22-13-19(6-4-16(22)2)26(33)31-20-8-9-20/h3-7,10-14,20H,1,8-9,15,30H2,2H3,(H,31,33)
InChIKeyACDNGMKIFGUVCG-UHFFFAOYSA-N
XLogP6.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-4-methylbenzamide
CID 91394925
3-[4-(acetamidomethyl)phenyl]-N-cyclopropyl-4-methylbenzamide;azane
CID 142826121
3-[3-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4,5-dimethylbenzamide
CID 135294127
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
N-cyclopropyl-4-methyl-3-[4-methyl-3-(methyliminomethyl)phenyl]benzamide
CID 142855177
3-(5-amino-4-methyl-2-pyridinyl)-N-cyclopropyl-4-methylbenzamide
CID 58919712
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60938287
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
4-chloro-1-N-cyclopropylbenzene-1,3-dicarboxamide
CID 129113636
3-[2-amino-4-(2,2-dimethylpropylcarbamoyl)phenyl]-N-cyclopropyl-4-methylbenzamide
CID 11314984
N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
CID 25020456

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide (CID 89031459) is 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide is C=CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(-c2cc(C(=O)NC3CC3)ccc2C)cc1N.
What is the InChIKey of 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is ACDNGMKIFGUVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2/c1-3-32(15-17-5-11-23(28)24(29)12-17)27(34)21-10-7-18(14-25(21)30)22-13-19(6-4-16(22)2)26(33)31-20-8-9-20/h3-7,10-14,20H,1,8-9,15,30H2,2H3,(H,31,33).
What are the key properties of 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide?
3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 494.42 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[(3,4-dichlorophenyl)methyl-ethenylcarbamoyl]phenyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 89031459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).