N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide

C23H35N5O4 — CID 26347730

IUPACN-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
SMILESCOc1cc(CNC2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N5O4/c1-15(2)12-25-23(29)19-14-28(27-26-19)18-8-6-17(7-9-18)24-13-16-10-20(30-3)22(32-5)21(11-16)31-4/h10-11,14-15,17-18,24H,6-9,12-13H2,1-5H3,(H,25,29)
InChIKeyMDGIFGBLEVDIQT-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.96
Rot. Bonds10

About N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide

N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide (PubChem CID 26347730) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
PubChem CID26347730
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC NameN-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
SMILESCOc1cc(CNC2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N5O4/c1-15(2)12-25-23(29)19-14-28(27-26-19)18-8-6-17(7-9-18)24-13-16-10-20(30-3)22(32-5)21(11-16)31-4/h10-11,14-15,17-18,24H,6-9,12-13H2,1-5H3,(H,25,29)
InChIKeyMDGIFGBLEVDIQT-UHFFFAOYSA-N
XLogP2.96
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42472948
N-(2-methylpropyl)-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
CID 28809465
1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554
1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42324185
1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26341086
4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62312789
1-piperidin-4-yl-N-[(2,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119690612
tert-butyl N-[2-[(1-cyclopropyltriazole-4-carbonyl)amino]-1-(2-methoxyphenyl)ethyl]carbamate
CID 146099072
1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]cyclohexyl]-N,N-diethyltriazole-4-carboxamide
CID 26350594
1-(azetidin-3-yl)-N-(2,2-dicyclopropylethyl)triazole-4-carboxamide
CID 79316339

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide (CID 26347730) is N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide is COc1cc(CNC2CCC(n3cc(C(=O)NCC(C)C)nn3)CC2)cc(OC)c1OC.
What is the InChIKey of N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide?
The InChIKey is MDGIFGBLEVDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-15(2)12-25-23(29)19-14-28(27-26-19)18-8-6-17(7-9-18)24-13-16-10-20(30-3)22(32-5)21(11-16)31-4/h10-11,14-15,17-18,24H,6-9,12-13H2,1-5H3,(H,25,29).
What are the key properties of N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide?
N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide is sourced from PubChem (CID 26347730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).