1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C24H35N5O4 — CID 45208411

IUPAC1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCCC2CCn2cc(C(=O)NC(C)C)nn2)cc1OC
InChIInChI=1S/C24H35N5O4/c1-17(2)25-24(31)20-16-28(27-26-20)14-12-19-7-5-6-13-29(19)23(30)11-9-18-8-10-21(32-3)22(15-18)33-4/h8,10,15-17,19H,5-7,9,11-14H2,1-4H3,(H,25,31)
InChIKeyGPHPQAYBBKJXAC-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.84
Rot. Bonds10

About 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 45208411) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID45208411
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCCC2CCn2cc(C(=O)NC(C)C)nn2)cc1OC
InChIInChI=1S/C24H35N5O4/c1-17(2)25-24(31)20-16-28(27-26-20)14-12-19-7-5-6-13-29(19)23(30)11-9-18-8-10-21(32-3)22(15-18)33-4/h8,10,15-17,19H,5-7,9,11-14H2,1-4H3,(H,25,31)
InChIKeyGPHPQAYBBKJXAC-UHFFFAOYSA-N
XLogP2.84
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 45247329
1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26340900
1-[2-[(2R)-1-pent-4-enoylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 42373261
1-[2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26324957
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-[(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
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26345856
1-[2-[(2S)-1-(dimethylsulfamoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26403188
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 45208411) is 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccc(CCC(=O)N2CCCCC2CCn2cc(C(=O)NC(C)C)nn2)cc1OC.
What is the InChIKey of 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is GPHPQAYBBKJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-17(2)25-24(31)20-16-28(27-26-20)14-12-19-7-5-6-13-29(19)23(30)11-9-18-8-10-21(32-3)22(15-18)33-4/h8,10,15-17,19H,5-7,9,11-14H2,1-4H3,(H,25,31).
What are the key properties of 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 45208411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).