N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide

C21H24Cl3N3O2 — CID 71513516

IUPACN-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H24Cl3N3O2/c1-12-7-15(23)8-16(19(12)26-18(28)10-21(2,3)4)20(29)27-25-11-13-5-6-14(22)9-17(13)24/h5-9,25H,10-11H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyALGVAPRAVKGJRC-UHFFFAOYSA-N
MW456.80 g/mol
LogP5.76
Rot. Bonds6

About N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide

N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 71513516) has the molecular formula C21H24Cl3N3O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide
PubChem CID71513516
Molecular FormulaC21H24Cl3N3O2
Molecular Weight456.80 g/mol
Exact Mass455.09
IUPAC NameN-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H24Cl3N3O2/c1-12-7-15(23)8-16(19(12)26-18(28)10-21(2,3)4)20(29)27-25-11-13-5-6-14(22)9-17(13)24/h5-9,25H,10-11H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyALGVAPRAVKGJRC-UHFFFAOYSA-N
XLogP5.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide
CID 71513973
2-(2,4-dichlorophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 7676714
3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide
CID 71513515
3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 71513735
N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
N-tert-butyl-2-(4-chloro-2-methylphenyl)acetamide
CID 67968196
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide (CID 71513516) is N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide is Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is ALGVAPRAVKGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N3O2/c1-12-7-15(23)8-16(19(12)26-18(28)10-21(2,3)4)20(29)27-25-11-13-5-6-14(22)9-17(13)24/h5-9,25H,10-11H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide?
N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 456.80 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 71513516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).