N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide

C16H20N2O2 — CID 95982457

IUPACN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC[C@H](O)c2cccn2C)c1
InChIInChI=1S/C16H20N2O2/c1-11-6-7-12(2)13(9-11)16(20)17-10-15(19)14-5-4-8-18(14)3/h4-9,15,19H,10H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyHBKYYXBVBQQTTA-HNNXBMFYSA-N
MW272.35 g/mol
LogP2.11
Rot. Bonds4

About N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide

N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide (PubChem CID 95982457) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
PubChem CID95982457
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC[C@H](O)c2cccn2C)c1
InChIInChI=1S/C16H20N2O2/c1-11-6-7-12(2)13(9-11)16(20)17-10-15(19)14-5-4-8-18(14)3/h4-9,15,19H,10H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeyHBKYYXBVBQQTTA-HNNXBMFYSA-N
XLogP2.11
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzamide
CID 90496187
N-(2-hydroxy-2-phenylethyl)-2,5-dimethylbenzamide
CID 43391272
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methoxybenzamide
CID 90496202
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
1-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-(4-methylphenyl)urea
CID 90496420
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 90496364
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 95982468
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]furan-2-carboxamide
CID 95982442
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
CID 95982482
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2,5-dimethylbenzamide
CID 97416787
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]pyridine-3-carboxamide
CID 99873612
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 95982464

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide (CID 95982457) is N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC[C@H](O)c2cccn2C)c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide?
The InChIKey is HBKYYXBVBQQTTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-6-7-12(2)13(9-11)16(20)17-10-15(19)14-5-4-8-18(14)3/h4-9,15,19H,10H2,1-3H3,(H,17,20)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide?
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide has a molecular weight of 272.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 95982457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).