3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide

C22H27Cl2N3O2 — CID 56580420

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H27Cl2N3O2/c1-16(2)27(15-18-9-10-19(23)20(24)13-18)21(28)11-12-25-22(29)26(3)14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyQOEKDBGVWNCFMX-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.96
Rot. Bonds8

About 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide (PubChem CID 56580420) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
PubChem CID56580420
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H27Cl2N3O2/c1-16(2)27(15-18-9-10-19(23)20(24)13-18)21(28)11-12-25-22(29)26(3)14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyQOEKDBGVWNCFMX-UHFFFAOYSA-N
XLogP4.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
3-[[benzyl(methyl)carbamoyl]amino]-N-pentan-2-yl-N-pentylpropanamide
CID 56580231
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N-propan-2-ylbutanamide
CID 62837617
N-benzyl-3-(1-phenylethylamino)-N-propan-2-ylpropanamide
CID 109020269
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
N-benzyl-3-(ethylamino)-N-propan-2-ylpropanamide
CID 62833900
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 109031738
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42829373
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide (CID 56580420) is 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCNC(=O)N(C)Cc1ccccc1.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
The InChIKey is QOEKDBGVWNCFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-16(2)27(15-18-9-10-19(23)20(24)13-18)21(28)11-12-25-22(29)26(3)14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide has a molecular weight of 436.38 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 56580420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).