1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C23H31N5O3 — CID 26341710

IUPAC1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C23H31N5O3/c1-17(2)24-23(30)21-16-27(26-25-21)15-13-19-6-4-5-14-28(19)22(29)12-9-18-7-10-20(31-3)11-8-18/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,24,30)/b12-9+/t19-/m1/s1
InChIKeyVVLYAVNVXCRTBW-VSRDTVRMSA-N
MW425.53 g/mol
LogP2.91
Rot. Bonds8

About 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26341710) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26341710
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C23H31N5O3/c1-17(2)24-23(30)21-16-27(26-25-21)15-13-19-6-4-5-14-28(19)22(29)12-9-18-7-10-20(31-3)11-8-18/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,24,30)/b12-9+/t19-/m1/s1
InChIKeyVVLYAVNVXCRTBW-VSRDTVRMSA-N
XLogP2.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26340900
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-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45208411
1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26355822
1-[2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229780
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
1-[2-[(2S)-1-(dimethylsulfamoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26403188
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26345856
1-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45181529
N-cyclopropyl-1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 45247329
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26341710) is 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccc(/C=C/C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1.
What is the InChIKey of 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is VVLYAVNVXCRTBW-VSRDTVRMSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17(2)24-23(30)21-16-27(26-25-21)15-13-19-6-4-5-14-28(19)22(29)12-9-18-7-10-20(31-3)11-8-18/h7-12,16-17,19H,4-6,13-15H2,1-3H3,(H,24,30)/b12-9+/t19-/m1/s1.
What are the key properties of 1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.91, 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-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26341710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).