N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride

C18H28ClN3O3S — CID 119479394

IUPACN-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(SC(C)C(=O)N2CCCC(C(=O)NCCN)C2)cc1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(25-16-7-5-15(24-2)6-8-16)18(23)21-11-3-4-14(12-21)17(22)20-10-9-19;/h5-8,13-14H,3-4,9-12,19H2,1-2H3,(H,20,22);1H
InChIKeyOTNNXOKKYKPONX-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.91
Rot. Bonds7

About N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119479394) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119479394
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(SC(C)C(=O)N2CCCC(C(=O)NCCN)C2)cc1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(25-16-7-5-15(24-2)6-8-16)18(23)21-11-3-4-14(12-21)17(22)20-10-9-19;/h5-8,13-14H,3-4,9-12,19H2,1-2H3,(H,20,22);1H
InChIKeyOTNNXOKKYKPONX-UHFFFAOYSA-N
XLogP1.91
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-(2-methoxypropanoyl)piperidine-3-carboxamide;hydrochloride
CID 119482363
N-(2-aminoethyl)-1-[2-(3-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 119479891
N-(2-aminoethyl)-1-[4-(4-methoxyphenoxy)butanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479381
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
N-(2-aminoethyl)-1-[4-(4-methoxyphenoxy)butanoyl]piperidine-3-carboxamide
CID 119479382
N-(2-aminoethyl)-1-[2-(3,4-dichlorophenoxy)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479851
N-(2-aminoethyl)-1-[2-(azepan-1-yl)propanoyl]piperidine-3-carboxamide;dihydrochloride
CID 119479980
N-(2-aminoethyl)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 119480340
N-(2-aminoethyl)-1-(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxamide
CID 119481076
N-(2-aminoethyl)-1-[3-(3-methoxyphenyl)butanoyl]piperidine-3-carboxamide
CID 119481601
N-(2-aminoethyl)-1-[2-(2-bromophenoxy)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481152
N-(2-aminoethyl)-1-[2-(5-chlorothiophen-2-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119480023

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride (CID 119479394) is N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride is COc1ccc(SC(C)C(=O)N2CCCC(C(=O)NCCN)C2)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is OTNNXOKKYKPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13(25-16-7-5-15(24-2)6-8-16)18(23)21-11-3-4-14(12-21)17(22)20-10-9-19;/h5-8,13-14H,3-4,9-12,19H2,1-2H3,(H,20,22);1H.
What are the key properties of N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119479394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).