1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide

C14H23N5O2 — CID 76928237

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
SMILESCn1cc(CNC(=O)C2(C(N)=NO)CCCCCC2)cn1
InChIInChI=1S/C14H23N5O2/c1-19-10-11(9-17-19)8-16-13(20)14(12(15)18-21)6-4-2-3-5-7-14/h9-10,21H,2-8H2,1H3,(H2,15,18)(H,16,20)
InChIKeyANVDWLITYKJLDB-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.12
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 76928237) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
PubChem CID76928237
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
SMILESCn1cc(CNC(=O)C2(C(N)=NO)CCCCCC2)cn1
InChIInChI=1S/C14H23N5O2/c1-19-10-11(9-17-19)8-16-13(20)14(12(15)18-21)6-4-2-3-5-7-14/h9-10,21H,2-8H2,1H3,(H2,15,18)(H,16,20)
InChIKeyANVDWLITYKJLDB-UHFFFAOYSA-N
XLogP1.12
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
CID 77075409
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methyl-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114701583
1-(N'-hydroxycarbamimidoyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 79234525
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
CID 80688878
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
CID 76993739
2-[1-(methylamino)cyclohexyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 65242126
1-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 76927231
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide (CID 76928237) is 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide is Cn1cc(CNC(=O)C2(C(N)=NO)CCCCCC2)cn1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is ANVDWLITYKJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-19-10-11(9-17-19)8-16-13(20)14(12(15)18-21)6-4-2-3-5-7-14/h9-10,21H,2-8H2,1H3,(H2,15,18)(H,16,20).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 293.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 76928237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).