N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide

C27H30N2O3 — CID 69133509

IUPACN-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
SMILESCOCC(C#N)(C(=O)NC(C)(C)C)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-26(2,3)29-25(30)27(17-28,18-31-4)24(22-14-8-9-16-23(22)32-5)21-15-10-12-19-11-6-7-13-20(19)21/h6-16,24H,18H2,1-5H3,(H,29,30)
InChIKeyTYIVGNWQFIIMTM-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.05
Rot. Bonds7

About N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide

N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide (PubChem CID 69133509) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
PubChem CID69133509
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
SMILESCOCC(C#N)(C(=O)NC(C)(C)C)C(c1ccccc1OC)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-26(2,3)29-25(30)27(17-28,18-31-4)24(22-14-8-9-16-23(22)32-5)21-15-10-12-19-11-6-7-13-20(19)21/h6-16,24H,18H2,1-5H3,(H,29,30)
InChIKeyTYIVGNWQFIIMTM-UHFFFAOYSA-N
XLogP5.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
CID 91478516
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
CID 69133545
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
CID 69132928
4-[2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 69133062
(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69132956
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11191703
(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide?
The IUPAC name of N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide (CID 69133509) is N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide?
The canonical SMILES for N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide is COCC(C#N)(C(=O)NC(C)(C)C)C(c1ccccc1OC)c1cccc2ccccc12.
What is the InChIKey of N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide?
The InChIKey is TYIVGNWQFIIMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-26(2,3)29-25(30)27(17-28,18-31-4)24(22-14-8-9-16-23(22)32-5)21-15-10-12-19-11-6-7-13-20(19)21/h6-16,24H,18H2,1-5H3,(H,29,30).
What are the key properties of N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide?
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide has a molecular weight of 430.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69133509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).