2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide

C17H18ClFN4O2 — CID 167895809

IUPAC2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide
SMILESCN(C)C(=O)Nc1cccc(CNC(=O)c2cc(Cl)c(F)cc2N)c1
InChIInChI=1S/C17H18ClFN4O2/c1-23(2)17(25)22-11-5-3-4-10(6-11)9-21-16(24)12-7-13(18)14(19)8-15(12)20/h3-8H,9,20H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKEHNCQXSDURBSE-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.08
Rot. Bonds4

About 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide

2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide (PubChem CID 167895809) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide
PubChem CID167895809
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide
SMILESCN(C)C(=O)Nc1cccc(CNC(=O)c2cc(Cl)c(F)cc2N)c1
InChIInChI=1S/C17H18ClFN4O2/c1-23(2)17(25)22-11-5-3-4-10(6-11)9-21-16(24)12-7-13(18)14(19)8-15(12)20/h3-8H,9,20H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKEHNCQXSDURBSE-UHFFFAOYSA-N
XLogP3.08
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-2-[3-(dimethylcarbamoylamino)phenyl]acetamide
CID 54358571
N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 136533988
N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide
CID 82783098
3-(dimethylamino)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]propanamide
CID 71929848
1-amino-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 119334714
5-[[3-(dimethylcarbamoylamino)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822057
2-amino-4-chloro-N-[(3-chlorophenyl)methyl]benzamide
CID 61111340
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
(2E,4E)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]hexa-2,4-dienamide
CID 75407731
2,3-dichloro-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]benzamide
CID 55893391
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide (CID 167895809) is 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide is CN(C)C(=O)Nc1cccc(CNC(=O)c2cc(Cl)c(F)cc2N)c1.
What is the InChIKey of 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide?
The InChIKey is KEHNCQXSDURBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-23(2)17(25)22-11-5-3-4-10(6-11)9-21-16(24)12-7-13(18)14(19)8-15(12)20/h3-8H,9,20H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide?
2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide has a molecular weight of 364.81 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 167895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).