1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide

C15H28N4O2 — CID 76920923

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide
SMILESCN1CCCC(NC(=O)C2(C(N)=NO)CCCCCC2)C1
InChIInChI=1S/C15H28N4O2/c1-19-10-6-7-12(11-19)17-14(20)15(13(16)18-21)8-4-2-3-5-9-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20)
InChIKeyJKCDIDWZVHLTBX-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.28
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide (PubChem CID 76920923) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide
PubChem CID76920923
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide
SMILESCN1CCCC(NC(=O)C2(C(N)=NO)CCCCCC2)C1
InChIInChI=1S/C15H28N4O2/c1-19-10-6-7-12(11-19)17-14(20)15(13(16)18-21)8-4-2-3-5-9-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20)
InChIKeyJKCDIDWZVHLTBX-UHFFFAOYSA-N
XLogP1.28
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-4-yl)cycloheptane-1-carboxamide
CID 76919669
N-(1-ethylpiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921404
N-cyclooctyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590605
N-(4-ethylcyclohexyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921140
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
CID 76920724
N-(1-cyclopropylpyrrolidin-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80597560
1-(N'-hydroxycarbamimidoyl)-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 104861594
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 76920812
N-(1-ethylpiperidin-3-yl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921455
N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80594289
1-(N'-hydroxycarbamimidoyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclobutane-1-carboxamide
CID 80599735
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590677

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide (CID 76920923) is 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide is CN1CCCC(NC(=O)C2(C(N)=NO)CCCCCC2)C1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide?
The InChIKey is JKCDIDWZVHLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-19-10-6-7-12(11-19)17-14(20)15(13(16)18-21)8-4-2-3-5-9-15/h12,21H,2-11H2,1H3,(H2,16,18)(H,17,20).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide has a molecular weight of 296.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 76920923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).