2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide

C27H33N3O — CID 165116211

IUPAC2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
SMILESCc1ccc(N2CCN[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H33N3O/c1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t20-,26-/m1/s1
InChIKeyMWNJHBJLRKHOHB-FQRUVTKNSA-N
MW415.58 g/mol
LogP5.07
Rot. Bonds5

About 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide

2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide (PubChem CID 165116211) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
PubChem CID165116211
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
SMILESCc1ccc(N2CCN[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H33N3O/c1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t20-,26-/m1/s1
InChIKeyMWNJHBJLRKHOHB-FQRUVTKNSA-N
XLogP5.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
CID 175823287
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750
1-[[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 174237502
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
CID 171792234
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(pyrrolidin-3-ylmethylamino)benzamide
CID 163231588
2-methyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231465
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 175710910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The IUPAC name of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide (CID 165116211) is 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide is Cc1ccc(N2CCN[C@@H](C(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
The InChIKey is MWNJHBJLRKHOHB-FQRUVTKNSA-N. The full InChI is InChI=1S/C27H33N3O/c1-18(2)26-17-30(15-14-28-26)22-13-12-19(3)25(16-22)27(31)29-20(4)23-11-7-9-21-8-5-6-10-24(21)23/h5-13,16,18,20,26,28H,14-15,17H2,1-4H3,(H,29,31)/t20-,26-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide?
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide has a molecular weight of 415.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide is sourced from PubChem (CID 165116211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).