4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide

C21H29N5O2 — CID 87010560

IUPAC4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-5-23-20(27)18-8-9-19(16(2)13-18)24-21(28)26(12-11-25(3)4)15-17-7-6-10-22-14-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyJRGBSBINCJGPSU-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.74
Rot. Bonds8

About 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide

4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide (PubChem CID 87010560) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide
PubChem CID87010560
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-5-23-20(27)18-8-9-19(16(2)13-18)24-21(28)26(12-11-25(3)4)15-17-7-6-10-22-14-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyJRGBSBINCJGPSU-UHFFFAOYSA-N
XLogP2.74
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87035630
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
N-ethyl-3-methyl-4-[[(2S)-1-pyridin-3-ylpropan-2-yl]carbamoylamino]benzamide
CID 125177536
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
3-(3-acetylphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 52662096
methyl 3-[[2-methoxyethyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-methylbenzoate
CID 118781930
3-(3,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87009010
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010345
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009632
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 47050276
3-methyl-4-(methylamino)-N-(2-pyridin-3-ylethyl)benzamide
CID 63210322

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide (CID 87010560) is 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide?
The InChIKey is JRGBSBINCJGPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-23-20(27)18-8-9-19(16(2)13-18)24-21(28)26(12-11-25(3)4)15-17-7-6-10-22-14-17/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide?
4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide has a molecular weight of 383.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 87010560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).