2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate

C20H25Cl2N5O3 — CID 90218960

IUPAC2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate
SMILESO=C(CCCc1cn[nH]n1)NC1CCN(C(=O)OCCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H25Cl2N5O3/c21-15-10-14(11-16(22)12-15)6-9-30-20(29)27-7-4-17(5-8-27)24-19(28)3-1-2-18-13-23-26-25-18/h10-13,17H,1-9H2,(H,24,28)(H,23,25,26)
InChIKeyBMKVDHZMZKYYJX-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.39
Rot. Bonds8

About 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate

2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate (PubChem CID 90218960) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate
PubChem CID90218960
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate
SMILESO=C(CCCc1cn[nH]n1)NC1CCN(C(=O)OCCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H25Cl2N5O3/c21-15-10-14(11-16(22)12-15)6-9-30-20(29)27-7-4-17(5-8-27)24-19(28)3-1-2-18-13-23-26-25-18/h10-13,17H,1-9H2,(H,24,28)(H,23,25,26)
InChIKeyBMKVDHZMZKYYJX-UHFFFAOYSA-N
XLogP3.39
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide
CID 90224677
tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide
CID 90219206
N-(1-propan-2-ylpiperidin-4-yl)-4-(2H-triazol-4-yl)butanamide;N-(1-propan-2-ylpiperidin-4-yl)-5-(2H-triazol-4-yl)pentanamide;N-(1-propan-2-ylpiperidin-4-yl)-3-(2H-triazol-4-yl)propanamide
CID 158231246
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
CID 90219006
3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 90219240
(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate
CID 174768180
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561231
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate (CID 90218960) is 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate is O=C(CCCc1cn[nH]n1)NC1CCN(C(=O)OCCc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate?
The InChIKey is BMKVDHZMZKYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c21-15-10-14(11-16(22)12-15)6-9-30-20(29)27-7-4-17(5-8-27)24-19(28)3-1-2-18-13-23-26-25-18/h10-13,17H,1-9H2,(H,24,28)(H,23,25,26).
What are the key properties of 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate?
2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate has a molecular weight of 454.36 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90218960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).