3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide

C14H19ClN4O2 — CID 77135272

IUPAC3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide
SMILESCC1CCC(NC(=O)c2ccncc2Cl)(C(N)=NO)CC1
InChIInChI=1S/C14H19ClN4O2/c1-9-2-5-14(6-3-9,13(16)19-21)18-12(20)10-4-7-17-8-11(10)15/h4,7-9,21H,2-3,5-6H2,1H3,(H2,16,19)(H,18,20)
InChIKeyIJVLAMMPINWKJA-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.16
Rot. Bonds3

About 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide

3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide (PubChem CID 77135272) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide
PubChem CID77135272
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide
SMILESCC1CCC(NC(=O)c2ccncc2Cl)(C(N)=NO)CC1
InChIInChI=1S/C14H19ClN4O2/c1-9-2-5-14(6-3-9,13(16)19-21)18-12(20)10-4-7-17-8-11(10)15/h4,7-9,21H,2-3,5-6H2,1H3,(H2,16,19)(H,18,20)
InChIKeyIJVLAMMPINWKJA-UHFFFAOYSA-N
XLogP2.16
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide (CID 77135272) is 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide is CC1CCC(NC(=O)c2ccncc2Cl)(C(N)=NO)CC1.
What is the InChIKey of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide?
The InChIKey is IJVLAMMPINWKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-9-2-5-14(6-3-9,13(16)19-21)18-12(20)10-4-7-17-8-11(10)15/h4,7-9,21H,2-3,5-6H2,1H3,(H2,16,19)(H,18,20).
What are the key properties of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide?
3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide has a molecular weight of 310.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 77135272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).