N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide

C17H23N5O — CID 124972395

IUPACN-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc([C@H]2CNCCN2Cc2cncn2C)c1
InChIInChI=1S/C17H23N5O/c1-18-17(23)14-5-3-4-13(8-14)16-10-19-6-7-22(16)11-15-9-20-12-21(15)2/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3,(H,18,23)/t16-/m1/s1
InChIKeyKCRSPKOSVBDPML-MRXNPFEDSA-N
MW313.41 g/mol
LogP0.93
Rot. Bonds4

About N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide

N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide (PubChem CID 124972395) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide
PubChem CID124972395
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc([C@H]2CNCCN2Cc2cncn2C)c1
InChIInChI=1S/C17H23N5O/c1-18-17(23)14-5-3-4-13(8-14)16-10-19-6-7-22(16)11-15-9-20-12-21(15)2/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3,(H,18,23)/t16-/m1/s1
InChIKeyKCRSPKOSVBDPML-MRXNPFEDSA-N
XLogP0.93
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[1-[(1-methylpyrazol-3-yl)methyl]piperazin-2-yl]benzamide
CID 110109471
N-methyl-3-[(2R)-1-[(1-methylpyrazol-3-yl)methyl]piperazin-2-yl]benzamide
CID 125018311
N-methyl-3-[(2S)-1-(pyridin-3-ylmethyl)piperazin-2-yl]benzamide
CID 124952417
3-[1-[(4-fluorophenyl)methyl]piperazin-2-yl]-N-methylbenzamide
CID 110109482
N-methyl-3-[(2R)-1-(1,3-thiazol-4-ylmethyl)piperazin-2-yl]benzamide
CID 124962672
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl]-N-methylbenzamide
CID 110109496
3-[1-[2-[(1,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]piperazin-2-yl]-N-methylbenzamide
CID 110122364
N-methyl-3-[(2R)-1-(oxan-4-ylmethyl)piperazin-2-yl]benzamide
CID 124968626
3-[1-(3-fluorobenzoyl)piperazin-2-yl]-N-methylbenzamide;hydrochloride
CID 118741941
3-[(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-2-yl]-N-methylbenzamide
CID 124998546
3-[1-[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]piperazin-2-yl]-N-methylbenzamide
CID 110122331
3-[2-(3-chlorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 120770777

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide?
The IUPAC name of N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide (CID 124972395) is N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide.
What is the SMILES notation for N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide?
The canonical SMILES for N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide is CNC(=O)c1cccc([C@H]2CNCCN2Cc2cncn2C)c1.
What is the InChIKey of N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide?
The InChIKey is KCRSPKOSVBDPML-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N5O/c1-18-17(23)14-5-3-4-13(8-14)16-10-19-6-7-22(16)11-15-9-20-12-21(15)2/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3,(H,18,23)/t16-/m1/s1.
What are the key properties of N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide?
N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide has a molecular weight of 313.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2S)-1-[(3-methylimidazol-4-yl)methyl]piperazin-2-yl]benzamide is sourced from PubChem (CID 124972395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).