N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C31H46N4O3 — CID 155995260

IUPACN-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COC)c1ccc(C)cc1
InChIInChI=1S/C31H46N4O3/c1-5-34(6-2)29(25-14-12-24(3)13-15-25)22-33-31(37)26-16-17-28-27(20-26)21-32-18-10-8-7-9-11-19-35(28)30(36)23-38-4/h12-17,20,29,32H,5-11,18-19,21-23H2,1-4H3,(H,33,37)
InChIKeyZREYTFADNLCRIF-UHFFFAOYSA-N
MW522.73 g/mol
LogP4.84
Rot. Bonds9

About N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995260) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995260
Molecular FormulaC31H46N4O3
Molecular Weight522.73 g/mol
Exact Mass522.36
IUPAC NameN-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COC)c1ccc(C)cc1
InChIInChI=1S/C31H46N4O3/c1-5-34(6-2)29(25-14-12-24(3)13-15-25)22-33-31(37)26-16-17-28-27(20-26)21-32-18-10-8-7-9-11-19-35(28)30(36)23-38-4/h12-17,20,29,32H,5-11,18-19,21-23H2,1-4H3,(H,33,37)
InChIKeyZREYTFADNLCRIF-UHFFFAOYSA-N
XLogP4.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995513
N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995285
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995216
N-[2-(2-chlorophenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995254
2-(2-methoxyacetyl)-N-(2-phenoxyethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995270
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995230
2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995217
N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995487
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
N-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995387
N-[(4-methoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995484
2-methoxy-1-[14-(4-methyl-1,4-diazepan-1-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070298

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995260) is N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COC)c1ccc(C)cc1.
What is the InChIKey of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is ZREYTFADNLCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-5-34(6-2)29(25-14-12-24(3)13-15-25)22-33-31(37)26-16-17-28-27(20-26)21-32-18-10-8-7-9-11-19-35(28)30(36)23-38-4/h12-17,20,29,32H,5-11,18-19,21-23H2,1-4H3,(H,33,37).
What are the key properties of N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).