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

C37H57N3O6 — CID 19795339

IUPACN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1cc(OC)c(OC)cc1CCNCCC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C
InChIInChI=1S/C37H57N3O6/c1-11-12-13-20-40(36(4,5)6)35(42)30-23-34(46-10)32(44-8)21-27(30)16-18-39-19-17-29(41)24-37(25-38,26(2)3)28-14-15-31(43-7)33(22-28)45-9/h14-15,21-23,26,29,39,41H,11-13,16-20,24H2,1-10H3
InChIKeyMOMSROYSVAVICT-UHFFFAOYSA-N
MW639.88 g/mol
LogP6.54
Rot. Bonds19

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

N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide (PubChem CID 19795339) has the molecular formula C37H57N3O6 and a molecular weight of 639.88 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
PubChem CID19795339
Molecular FormulaC37H57N3O6
Molecular Weight639.88 g/mol
Exact Mass639.42
IUPAC NameN-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1cc(OC)c(OC)cc1CCNCCC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C
InChIInChI=1S/C37H57N3O6/c1-11-12-13-20-40(36(4,5)6)35(42)30-23-34(46-10)32(44-8)21-27(30)16-18-39-19-17-29(41)24-37(25-38,26(2)3)28-14-15-31(43-7)33(22-28)45-9/h14-15,21-23,26,29,39,41H,11-13,16-20,24H2,1-10H3
InChIKeyMOMSROYSVAVICT-UHFFFAOYSA-N
XLogP6.54
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxy-N-pentylbenzamide
CID 54570986
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
CID 18426340
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
propan-2-yl 2-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]-4,5-dimethoxybenzoate
CID 23381854
5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
CID 19795316
5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
CID 19795308
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 18993475

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?
The IUPAC name of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide (CID 19795339) is N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide.
What is the SMILES notation for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?
The canonical SMILES for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide is CCCCCN(C(=O)c1cc(OC)c(OC)cc1CCNCCC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?
The InChIKey is MOMSROYSVAVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O6/c1-11-12-13-20-40(36(4,5)6)35(42)30-23-34(46-10)32(44-8)21-27(30)16-18-39-19-17-29(41)24-37(25-38,26(2)3)28-14-15-31(43-7)33(22-28)45-9/h14-15,21-23,26,29,39,41H,11-13,16-20,24H2,1-10H3.
What are the key properties of N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide?
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide has a molecular weight of 639.88 g/mol, XLogP of 6.54, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-3-hydroxy-6-methylheptyl]amino]ethyl]-4,5-dimethoxy-N-pentylbenzamide is sourced from PubChem (CID 19795339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).