5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide

C22H22ClN5O2 — CID 42747935

IUPAC5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1C(=O)NCc1cccnc1
InChIInChI=1S/C22H22ClN5O2/c1-28(2)20-9-8-18(27-22(30)26-17-7-3-6-16(23)11-17)12-19(20)21(29)25-14-15-5-4-10-24-13-15/h3-13H,14H2,1-2H3,(H,25,29)(H2,26,27,30)
InChIKeyJWKFVBMUJBGJPS-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.38
Rot. Bonds6

About 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide

5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42747935) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42747935
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1C(=O)NCc1cccnc1
InChIInChI=1S/C22H22ClN5O2/c1-28(2)20-9-8-18(27-22(30)26-17-7-3-6-16(23)11-17)12-19(20)21(29)25-14-15-5-4-10-24-13-15/h3-13H,14H2,1-2H3,(H,25,29)(H2,26,27,30)
InChIKeyJWKFVBMUJBGJPS-UHFFFAOYSA-N
XLogP4.38
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-5-[(4-methylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42747938
2-(dimethylamino)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 42747627
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105
N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
2-[(3-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6457396
N-(3-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259024
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1200433
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 42747935) is 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide is CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1C(=O)NCc1cccnc1.
What is the InChIKey of 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is JWKFVBMUJBGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-28(2)20-9-8-18(27-22(30)26-17-7-3-6-16(23)11-17)12-19(20)21(29)25-14-15-5-4-10-24-13-15/h3-13H,14H2,1-2H3,(H,25,29)(H2,26,27,30).
What are the key properties of 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 423.90 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42747935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).