1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C22H31N5O3 — CID 26340900

IUPAC1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C22H31N5O3/c1-16(2)23-22(29)20-15-26(25-24-20)13-11-18-6-4-5-12-27(18)21(28)14-17-7-9-19(30-3)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyKGTDYECZFLUDOV-GOSISDBHSA-N
MW413.52 g/mol
LogP2.44
Rot. Bonds8

About 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26340900) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26340900
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C22H31N5O3/c1-16(2)23-22(29)20-15-26(25-24-20)13-11-18-6-4-5-12-27(18)21(28)14-17-7-9-19(30-3)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyKGTDYECZFLUDOV-GOSISDBHSA-N
XLogP2.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26341710
1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45208411
1-[2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26324957
1-[2-[(2R)-1-pent-4-enoylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 42373261
1-[2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229780
N-cyclopropyl-1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 45247329
1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26355822
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26345856
N-cyclopropyl-1-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 26358981
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26340900) is 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccc(CC(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1.
What is the InChIKey of 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is KGTDYECZFLUDOV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16(2)23-22(29)20-15-26(25-24-20)13-11-18-6-4-5-12-27(18)21(28)14-17-7-9-19(30-3)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1.
What are the key properties of 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26340900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).