N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide

C18H18N2O3 — CID 95769630

IUPACN-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)N[C@H](C#N)c2ccccc2C)c1
InChIInChI=1S/C18H18N2O3/c1-12-6-4-5-7-14(12)16(11-19)20-18(21)15-10-13(22-2)8-9-17(15)23-3/h4-10,16H,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyOZHXOQAZCWRCPJ-MRXNPFEDSA-N
MW310.35 g/mol
LogP3.01
Rot. Bonds5

About N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide

N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide (PubChem CID 95769630) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide
PubChem CID95769630
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)N[C@H](C#N)c2ccccc2C)c1
InChIInChI=1S/C18H18N2O3/c1-12-6-4-5-7-14(12)16(11-19)20-18(21)15-10-13(22-2)8-9-17(15)23-3/h4-10,16H,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyOZHXOQAZCWRCPJ-MRXNPFEDSA-N
XLogP3.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-cyano-(2-methylphenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 96549404
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[(R)-cyano-(2,4-dimethoxyphenyl)methyl]-1-benzofuran-3-carboxamide
CID 97213478
2,5-dimethoxy-N-[(S)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 9118748
N-[(R)-cyano-(2-methoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxamide
CID 99790517
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
2-methoxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 18111879
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide (CID 95769630) is N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)N[C@H](C#N)c2ccccc2C)c1.
What is the InChIKey of N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide?
The InChIKey is OZHXOQAZCWRCPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-6-4-5-7-14(12)16(11-19)20-18(21)15-10-13(22-2)8-9-17(15)23-3/h4-10,16H,1-3H3,(H,20,21)/t16-/m1/s1.
What are the key properties of N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide?
N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide has a molecular weight of 310.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 95769630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).