N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

C25H29Cl2N5O — CID 137498604

IUPACN-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1cn(Cc2ccc(Cl)c(Cl)c2)nn1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29Cl2N5O/c1-2-25(33)32(21-11-14-30(15-12-21)13-10-19-6-4-3-5-7-19)24-18-31(29-28-24)17-20-8-9-22(26)23(27)16-20/h3-9,16,18,21H,2,10-15,17H2,1H3
InChIKeyPDTQXHSYVCKOPH-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.08
Rot. Bonds8

About N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (PubChem CID 137498604) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
PubChem CID137498604
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1cn(Cc2ccc(Cl)c(Cl)c2)nn1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29Cl2N5O/c1-2-25(33)32(21-11-14-30(15-12-21)13-10-19-6-4-3-5-7-19)24-18-31(29-28-24)17-20-8-9-22(26)23(27)16-20/h3-9,16,18,21H,2,10-15,17H2,1H3
InChIKeyPDTQXHSYVCKOPH-UHFFFAOYSA-N
XLogP5.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-(3,4-dichlorophenyl)-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]propanamide;hydrochloride
CID 131845056
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
ethyl N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyridin-2-ylcarbamate
CID 21496451
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
N-cyclohexa-1,3-dien-1-yl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 91284691

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (CID 137498604) is N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is CCC(=O)N(c1cn(Cc2ccc(Cl)c(Cl)c2)nn1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The InChIKey is PDTQXHSYVCKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c1-2-25(33)32(21-11-14-30(15-12-21)13-10-19-6-4-3-5-7-19)24-18-31(29-28-24)17-20-8-9-22(26)23(27)16-20/h3-9,16,18,21H,2,10-15,17H2,1H3.
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide has a molecular weight of 486.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 137498604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).