N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide

C28H37N5O — CID 155689241

IUPACN-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide
SMILESCCCN(CCC)CCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(CC)n3)c2)cc1
InChIInChI=1S/C28H37N5O/c1-5-17-33(18-6-2)19-15-22-9-12-25(13-10-22)30-27(34)23-11-8-21(4)26(20-23)32-28-29-16-14-24(7-3)31-28/h8-14,16,20H,5-7,15,17-19H2,1-4H3,(H,30,34)(H,29,31,32)
InChIKeyNGDJKDMMXVAFFP-UHFFFAOYSA-N
MW459.64 g/mol
LogP6.01
Rot. Bonds12

About N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide

N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide (PubChem CID 155689241) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide
PubChem CID155689241
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC NameN-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide
SMILESCCCN(CCC)CCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(CC)n3)c2)cc1
InChIInChI=1S/C28H37N5O/c1-5-17-33(18-6-2)19-15-22-9-12-25(13-10-22)30-27(34)23-11-8-21(4)26(20-23)32-28-29-16-14-24(7-3)31-28/h8-14,16,20H,5-7,15,17-19H2,1-4H3,(H,30,34)(H,29,31,32)
InChIKeyNGDJKDMMXVAFFP-UHFFFAOYSA-N
XLogP6.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 25127664
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
CID 11597628
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
2-(3,4-dimethylanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109314974
3-bromo-4-methyl-N-(4-propylphenyl)benzamide
CID 81472098
N-(4-butylphenyl)-2-fluoropyridine-4-carboxamide
CID 61294537
2-(2,5-dimethylanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109314853
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689008
4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162650861

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide?
The IUPAC name of N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide (CID 155689241) is N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide?
The canonical SMILES for N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide is CCCN(CCC)CCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(CC)n3)c2)cc1.
What is the InChIKey of N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide?
The InChIKey is NGDJKDMMXVAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-5-17-33(18-6-2)19-15-22-9-12-25(13-10-22)30-27(34)23-11-8-21(4)26(20-23)32-28-29-16-14-24(7-3)31-28/h8-14,16,20H,5-7,15,17-19H2,1-4H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide?
N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide has a molecular weight of 459.64 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dipropylamino)ethyl]phenyl]-3-[(4-ethylpyrimidin-2-yl)amino]-4-methylbenzamide is sourced from PubChem (CID 155689241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).