N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide

C22H27Cl2N3O2 — CID 56527666

IUPACN-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-14(2)27(13-15-9-10-18(23)19(24)11-15)21(29)25-17-8-6-7-16(12-17)20(28)26-22(3,4)5/h6-12,14H,13H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyRDRARMTWWYQPLP-UHFFFAOYSA-N
MW436.38 g/mol
LogP5.96
Rot. Bonds5

About N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide

N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide (PubChem CID 56527666) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide
PubChem CID56527666
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC NameN-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-14(2)27(13-15-9-10-18(23)19(24)11-15)21(29)25-17-8-6-7-16(12-17)20(28)26-22(3,4)5/h6-12,14H,13H2,1-5H3,(H,25,29)(H,26,28)
InChIKeyRDRARMTWWYQPLP-UHFFFAOYSA-N
XLogP5.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[3-(difluoromethyl)phenyl]-1-propan-2-ylurea
CID 56527717
1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 56527715
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
3-(3-acetylphenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 52821871
N-tert-butyl-3-[[2-(2,5-dichloroanilino)acetyl]amino]benzamide
CID 54819787
N-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methylamino]benzamide
CID 110006542
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-tert-butyl-3-[[4-(methylsulfanylmethyl)benzoyl]amino]benzamide
CID 87006555
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-tert-butylbenzamide
CID 119712954

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide (CID 56527666) is N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide?
The InChIKey is RDRARMTWWYQPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-14(2)27(13-15-9-10-18(23)19(24)11-15)21(29)25-17-8-6-7-16(12-17)20(28)26-22(3,4)5/h6-12,14H,13H2,1-5H3,(H,25,29)(H,26,28).
What are the key properties of N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide?
N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide has a molecular weight of 436.38 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide is sourced from PubChem (CID 56527666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).