N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide

C32H47N3O5 — CID 18426340

IUPACN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
SMILESCOc1ccc(C(C#N)(CCCCNCCc2cc(OC)c(OC)cc2C(=O)NC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C32H47N3O5/c1-22(2)32(21-33,24-12-13-26(37-6)28(19-24)39-8)15-10-11-16-34-17-14-23-18-27(38-7)29(40-9)20-25(23)30(36)35-31(3,4)5/h12-13,18-20,22,34H,10-11,14-17H2,1-9H3,(H,35,36)
InChIKeyOAXGTHHEFWMTFR-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.67
Rot. Bonds15

About N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide

N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide (PubChem CID 18426340) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
PubChem CID18426340
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC NameN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
SMILESCOc1ccc(C(C#N)(CCCCNCCc2cc(OC)c(OC)cc2C(=O)NC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C32H47N3O5/c1-22(2)32(21-33,24-12-13-26(37-6)28(19-24)39-8)15-10-11-16-34-17-14-23-18-27(38-7)29(40-9)20-25(23)30(36)35-31(3,4)5/h12-13,18-20,22,34H,10-11,14-17H2,1-9H3,(H,35,36)
InChIKeyOAXGTHHEFWMTFR-UHFFFAOYSA-N
XLogP5.67
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
CID 19795339
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
CID 141227681
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide?
The IUPAC name of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide (CID 18426340) is N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide.
What is the SMILES notation for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide?
The canonical SMILES for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide is COc1ccc(C(C#N)(CCCCNCCc2cc(OC)c(OC)cc2C(=O)NC(C)(C)C)C(C)C)cc1OC.
What is the InChIKey of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide?
The InChIKey is OAXGTHHEFWMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-22(2)32(21-33,24-12-13-26(37-6)28(19-24)39-8)15-10-11-16-34-17-14-23-18-27(38-7)29(40-9)20-25(23)30(36)35-31(3,4)5/h12-13,18-20,22,34H,10-11,14-17H2,1-9H3,(H,35,36).
What are the key properties of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide?
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide has a molecular weight of 553.74 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 18426340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).