3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride

C20H35Cl3N4O — CID 119900981

IUPAC3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC1CCCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C20H32N4O.3ClH/c21-19-8-4-7-18(15-19)20(25)22-9-10-23-11-13-24(14-12-23)16-17-5-2-1-3-6-17;;;/h1-3,5-6,18-19H,4,7-16,21H2,(H,22,25);3*1H
InChIKeyGTYUDXPYEMPDRB-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.70
Rot. Bonds6

About 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride

3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride (PubChem CID 119900981) has the molecular formula C20H35Cl3N4O and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride
PubChem CID119900981
Molecular FormulaC20H35Cl3N4O
Molecular Weight453.89 g/mol
Exact Mass452.19
IUPAC Name3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC1CCCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C20H32N4O.3ClH/c21-19-8-4-7-18(15-19)20(25)22-9-10-23-11-13-24(14-12-23)16-17-5-2-1-3-6-17;;;/h1-3,5-6,18-19H,4,7-16,21H2,(H,22,25);3*1H
InChIKeyGTYUDXPYEMPDRB-UHFFFAOYSA-N
XLogP2.70
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119901784
3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119867333
3-amino-N-(1-benzylpyrrolidin-3-yl)cyclohexane-1-carboxamide
CID 119831684
3-amino-N-[2-[benzyl(methyl)amino]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119862239
3-amino-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119786008
3-amino-N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119879575
3-amino-N-[2-(azepan-1-yl)ethyl]cyclopentane-1-carboxamide
CID 66008993
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 39303318
1-benzyl-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 136512544
(1S,3R,4R)-3-amino-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155509004
3-amino-N-[3-(4-phenylpiperazin-1-yl)propyl]cyclopentane-1-carboxamide;trihydrochloride
CID 119901932

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride?
The IUPAC name of 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride (CID 119900981) is 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride is Cl.Cl.Cl.NC1CCCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride?
The InChIKey is GTYUDXPYEMPDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.3ClH/c21-19-8-4-7-18(15-19)20(25)22-9-10-23-11-13-24(14-12-23)16-17-5-2-1-3-6-17;;;/h1-3,5-6,18-19H,4,7-16,21H2,(H,22,25);3*1H.
What are the key properties of 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride?
3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride has a molecular weight of 453.89 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]cyclohexane-1-carboxamide;trihydrochloride is sourced from PubChem (CID 119900981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).