1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide

C22H31N5O3 — CID 42382756

IUPAC1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1CCC(=O)NC1CCC(n2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H31N5O3/c1-15(2)23-22(29)19-14-27(26-25-19)18-11-9-17(10-12-18)24-21(28)13-8-16-6-4-5-7-20(16)30-3/h4-7,14-15,17-18H,8-13H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyUWFOESPYXOCFHK-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.66
Rot. Bonds8

About 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide

1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 42382756) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID42382756
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccccc1CCC(=O)NC1CCC(n2cc(C(=O)NC(C)C)nn2)CC1
InChIInChI=1S/C22H31N5O3/c1-15(2)23-22(29)19-14-27(26-25-19)18-11-9-17(10-12-18)24-21(28)13-8-16-6-4-5-7-20(16)30-3/h4-7,14-15,17-18H,8-13H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyUWFOESPYXOCFHK-UHFFFAOYSA-N
XLogP2.66
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42238606
1-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42364382
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119813101
1-[4-[(3,5-dimethoxybenzoyl)amino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42430842
N-cyclopentyl-3-[5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42217184
N-cycloheptyl-3-[5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25369260
N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)propanamide
CID 104956713
1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42324185
N-cyclopropyl-1-[1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26347462
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-3-(2-methoxyphenyl)propanamide
CID 108935651
1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229473
N-(2-methylpropyl)-1-[4-[[2-(1-methylpyrrol-3-yl)acetyl]amino]cyclohexyl]triazole-4-carboxamide
CID 28809465

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide (CID 42382756) is 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccccc1CCC(=O)NC1CCC(n2cc(C(=O)NC(C)C)nn2)CC1.
What is the InChIKey of 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is UWFOESPYXOCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)23-22(29)19-14-27(26-25-19)18-11-9-17(10-12-18)24-21(28)13-8-16-6-4-5-7-20(16)30-3/h4-7,14-15,17-18H,8-13H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide?
1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methoxyphenyl)propanoylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 42382756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).