6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H29N5O2 — CID 85172165

IUPAC6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\C1CCCCC1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H29N5O2/c26-18-28-25(29-21-10-2-1-3-11-21)30-22-12-6-8-19(16-22)23(13-4-5-14-24(31)32)20-9-7-15-27-17-20/h6-9,12-13,15-17,21H,1-5,10-11,14H2,(H,31,32)(H2,28,29,30)
InChIKeyQGTKGOGDYIAADK-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.94
Rot. Bonds8

About 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 85172165) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID85172165
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\C1CCCCC1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H29N5O2/c26-18-28-25(29-21-10-2-1-3-11-21)30-22-12-6-8-19(16-22)23(13-4-5-14-24(31)32)20-9-7-15-27-17-20/h6-9,12-13,15-17,21H,1-5,10-11,14H2,(H,31,32)(H2,28,29,30)
InChIKeyQGTKGOGDYIAADK-UHFFFAOYSA-N
XLogP4.94
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 85172165) is 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#CN/C(=N\C1CCCCC1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is QGTKGOGDYIAADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c26-18-28-25(29-21-10-2-1-3-11-21)30-22-12-6-8-19(16-22)23(13-4-5-14-24(31)32)20-9-7-15-27-17-20/h6-9,12-13,15-17,21H,1-5,10-11,14H2,(H,31,32)(H2,28,29,30).
What are the key properties of 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 85172165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).