N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C23H31N3O3 — CID 165115783

IUPACN-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(C(O)CO)c1
InChIInChI=1S/C23H31N3O3/c1-16-7-8-20(26-11-9-25(3)10-12-26)14-21(16)23(29)24-17(2)18-5-4-6-19(13-18)22(28)15-27/h4-8,13-14,17,22,27-28H,9-12,15H2,1-3H3,(H,24,29)/t17-,22?/m1/s1
InChIKeyJNCBAUUEGLCTKX-PLEWWHCXSA-N
MW397.52 g/mol
LogP2.26
Rot. Bonds6

About N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 165115783) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID165115783
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(C(O)CO)c1
InChIInChI=1S/C23H31N3O3/c1-16-7-8-20(26-11-9-25(3)10-12-26)14-21(16)23(29)24-17(2)18-5-4-6-19(13-18)22(28)15-27/h4-8,13-14,17,22,27-28H,9-12,15H2,1-3H3,(H,24,29)/t17-,22?/m1/s1
InChIKeyJNCBAUUEGLCTKX-PLEWWHCXSA-N
XLogP2.26
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 172511816
N-[(1R)-1-[3-[3-(2-hydroxyethylamino)-3-oxopropyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116065
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116022
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
2-methyl-N-[(1R)-1-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride
CID 165116219
4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 165115795
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165115986
2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide
CID 175508745
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165116284
2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride
CID 165115845
2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide
CID 167225758
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 165115783) is N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(C(O)CO)c1.
What is the InChIKey of N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is JNCBAUUEGLCTKX-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-7-8-20(26-11-9-25(3)10-12-26)14-21(16)23(29)24-17(2)18-5-4-6-19(13-18)22(28)15-27/h4-8,13-14,17,22,27-28H,9-12,15H2,1-3H3,(H,24,29)/t17-,22?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 397.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 165115783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).