N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide

C23H22ClFN4O2 — CID 42659105

IUPACN-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22ClFN4O2/c1-29(2)21-11-9-16(27-23(31)28-17-8-10-20(25)19(24)13-17)12-18(21)22(30)26-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyJAZLFKHYYZHYMM-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.12
Rot. Bonds6

About N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide

N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide (PubChem CID 42659105) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
PubChem CID42659105
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC NameN-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22ClFN4O2/c1-29(2)21-11-9-16(27-23(31)28-17-8-10-20(25)19(24)13-17)12-18(21)22(30)26-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyJAZLFKHYYZHYMM-UHFFFAOYSA-N
XLogP5.12
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
5-[(3,4-difluorophenyl)carbamoylamino]-2-(dimethylamino)-N-(2-phenylethyl)benzamide
CID 42756324
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482
5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42747935
1-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42747797
2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42747938
N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
CID 5177723
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(dimethylamino)benzamide
CID 3391950
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 4002462
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N,N-diethylbenzamide
CID 42659109
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide?
The IUPAC name of N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide (CID 42659105) is N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide.
What is the SMILES notation for N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide?
The canonical SMILES for N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide is CN(C)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide?
The InChIKey is JAZLFKHYYZHYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-29(2)21-11-9-16(27-23(31)28-17-8-10-20(25)19(24)13-17)12-18(21)22(30)26-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide?
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide has a molecular weight of 440.91 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide is sourced from PubChem (CID 42659105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).