N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide

C30H32N2O4 — CID 166437103

IUPACN-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
SMILESCOc1cc(OC)cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(C)cc2)c1
InChIInChI=1S/C30H32N2O4/c1-21-12-15-23(16-13-21)28(29(34)31-30(2,3)4)32(24-18-25(35-5)20-26(19-24)36-6)27(33)17-14-22-10-8-7-9-11-22/h7-13,15-16,18-20,28H,1-6H3,(H,31,34)
InChIKeySHKQWNYZQDUKNS-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.05
Rot. Bonds6

About N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide

N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide (PubChem CID 166437103) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
PubChem CID166437103
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC NameN-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
SMILESCOc1cc(OC)cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(C)cc2)c1
InChIInChI=1S/C30H32N2O4/c1-21-12-15-23(16-13-21)28(29(34)31-30(2,3)4)32(24-18-25(35-5)20-26(19-24)36-6)27(33)17-14-22-10-8-7-9-11-22/h7-13,15-16,18-20,28H,1-6H3,(H,31,34)
InChIKeySHKQWNYZQDUKNS-UHFFFAOYSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166438124
3-(4-methylphenyl)-N-[1-(4-methylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166437154
N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166437156
N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide
CID 71606200
N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 102432913
(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide
CID 25310374
N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410805
N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958
N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide
CID 134842177
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216598
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318690
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410818

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide (CID 166437103) is N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide is COc1cc(OC)cc(N(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2ccc(C)cc2)c1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide?
The InChIKey is SHKQWNYZQDUKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-21-12-15-23(16-13-21)28(29(34)31-30(2,3)4)32(24-18-25(35-5)20-26(19-24)36-6)27(33)17-14-22-10-8-7-9-11-22/h7-13,15-16,18-20,28H,1-6H3,(H,31,34).
What are the key properties of N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide?
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide has a molecular weight of 484.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide is sourced from PubChem (CID 166437103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).