N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide

C21H25Cl2N3O2 — CID 112838032

IUPACN-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-3-4-11-24-20(27)17-8-5-15(6-9-17)13-25-21(28)26(2)14-16-7-10-18(22)19(23)12-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySTGCMIBTCPLYST-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.86
Rot. Bonds8

About N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide

N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide (PubChem CID 112838032) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
PubChem CID112838032
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC NameN-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-3-4-11-24-20(27)17-8-5-15(6-9-17)13-25-21(28)26(2)14-16-7-10-18(22)19(23)12-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySTGCMIBTCPLYST-UHFFFAOYSA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
CID 112838026
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
1-[(3,4-dichlorophenyl)methyl]-1-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30311979
N-[[4-(butylcarbamoyl)phenyl]methyl]-5-chlorofuran-2-carboxamide
CID 86986285
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
N-butyl-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 35709594
N-[3-[(3,4-dichlorophenyl)methyl-ethylamino]-3-oxopropyl]benzamide
CID 55916150
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide (CID 112838032) is N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide?
The InChIKey is STGCMIBTCPLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-3-4-11-24-20(27)17-8-5-15(6-9-17)13-25-21(28)26(2)14-16-7-10-18(22)19(23)12-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide?
N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide has a molecular weight of 422.36 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide is sourced from PubChem (CID 112838032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).