1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride

C15H23ClN2O3 — CID 162700206

IUPAC1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCCC2C(=O)C=CC2=O)CCCCC1
InChIInChI=1S/C15H22N2O3.ClH/c16-10-15(7-2-1-3-8-15)14(20)17-9-6-11-12(18)4-5-13(11)19;/h4-5,11H,1-3,6-10,16H2,(H,17,20);1H
InChIKeyNXNBBIXYXGNSNN-UHFFFAOYSA-N
MW314.81 g/mol
LogP1.15
Rot. Bonds5

About 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride

1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 162700206) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID162700206
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCCC2C(=O)C=CC2=O)CCCCC1
InChIInChI=1S/C15H22N2O3.ClH/c16-10-15(7-2-1-3-8-15)14(20)17-9-6-11-12(18)4-5-13(11)19;/h4-5,11H,1-3,6-10,16H2,(H,17,20);1H
InChIKeyNXNBBIXYXGNSNN-UHFFFAOYSA-N
XLogP1.15
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-(3-cyclopentylpropyl)cycloheptane-1-carboxamide
CID 106011677
1-(aminomethyl)-N-[3-(cyclopropylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 79394609
1-(aminomethyl)-N-[(2-hydroxycyclohexyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119795410
1-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119755575
1-(aminomethyl)-N-(5-hydroxypentyl)cyclohexane-1-carboxamide
CID 107317645
1-(aminomethyl)-N-(2-pyrrol-1-ylethyl)cycloheptane-1-carboxamide
CID 106390951
1-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]cyclohexane-1-carboxamide
CID 115437246
1-(aminomethyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]cycloheptane-1-carboxamide
CID 103966787
1-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]cycloheptane-1-carboxamide
CID 106135703
1-(aminomethyl)-N-[2-(oxolan-2-yl)ethyl]cyclopropane-1-carboxamide
CID 80588355
1-(aminomethyl)-N-(2-phenoxyethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119684516
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115437637

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 162700206) is 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1(C(=O)NCCC2C(=O)C=CC2=O)CCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is NXNBBIXYXGNSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c16-10-15(7-2-1-3-8-15)14(20)17-9-6-11-12(18)4-5-13(11)19;/h4-5,11H,1-3,6-10,16H2,(H,17,20);1H.
What are the key properties of 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride?
1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[2-(2,5-dioxocyclopent-3-en-1-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 162700206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).