N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide

C20H26N4O — CID 129465935

IUPACN-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
SMILESCc1ccc(C)c(C(=O)N(Cc2cncnc2)[C@@H]2CCCNCC2)c1
InChIInChI=1S/C20H26N4O/c1-15-5-6-16(2)19(10-15)20(25)24(13-17-11-22-14-23-12-17)18-4-3-8-21-9-7-18/h5-6,10-12,14,18,21H,3-4,7-9,13H2,1-2H3/t18-/m1/s1
InChIKeyMCMQNOAIUPJKNB-GOSISDBHSA-N
MW338.46 g/mol
LogP2.88
Rot. Bonds4

About N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide

N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide (PubChem CID 129465935) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
PubChem CID129465935
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
SMILESCc1ccc(C)c(C(=O)N(Cc2cncnc2)[C@@H]2CCCNCC2)c1
InChIInChI=1S/C20H26N4O/c1-15-5-6-16(2)19(10-15)20(25)24(13-17-11-22-14-23-12-17)18-4-3-8-21-9-7-18/h5-6,10-12,14,18,21H,3-4,7-9,13H2,1-2H3/t18-/m1/s1
InChIKeyMCMQNOAIUPJKNB-GOSISDBHSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-2,5-dimethyl-N-piperidin-3-ylbenzamide
CID 60800165
2,5-dimethyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 60805843
N-(azepan-4-yl)-4-methylsulfanyl-N-(pyrimidin-5-ylmethyl)butanamide;hydrochloride
CID 154753787
N-cyclopropyl-2,5-dimethyl-N-(thiophen-3-ylmethyl)benzamide
CID 51055390
(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
CID 129342761
N-ethyl-2,4-dimethyl-N-piperidin-4-ylbenzamide
CID 60807085
N-ethyl-5-fluoro-2-methyl-N-piperidin-4-ylbenzamide
CID 63048793
2-bromo-N-cyclopropyl-5-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 81111905
2-bromo-5-methyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 81112056
5-fluoro-2-methyl-N-piperidin-3-yl-N-propylbenzamide
CID 63050163
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929
2-chloro-4-methyl-N-piperidin-3-yl-N-propylbenzamide
CID 106862150

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide?
The IUPAC name of N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide (CID 129465935) is N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide.
What is the SMILES notation for N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide?
The canonical SMILES for N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide is Cc1ccc(C)c(C(=O)N(Cc2cncnc2)[C@@H]2CCCNCC2)c1.
What is the InChIKey of N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide?
The InChIKey is MCMQNOAIUPJKNB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-5-6-16(2)19(10-15)20(25)24(13-17-11-22-14-23-12-17)18-4-3-8-21-9-7-18/h5-6,10-12,14,18,21H,3-4,7-9,13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide?
N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide has a molecular weight of 338.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide is sourced from PubChem (CID 129465935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).