1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine

C22H26N10 — CID 87118830

IUPAC1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine
SMILESN#CN(CC1CCC(CN(C#N)/C(N)=N/c2ccncc2)CC1)/C(N)=N/c1ccncc1
InChIInChI=1S/C22H26N10/c23-15-31(21(25)29-19-5-9-27-10-6-19)13-17-1-2-18(4-3-17)14-32(16-24)22(26)30-20-7-11-28-12-8-20/h5-12,17-18H,1-4,13-14H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyYXZGEHYNFQWHCV-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.44
Rot. Bonds6

About 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine

1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine (PubChem CID 87118830) has the molecular formula C22H26N10 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine
PubChem CID87118830
Molecular FormulaC22H26N10
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine
SMILESN#CN(CC1CCC(CN(C#N)/C(N)=N/c2ccncc2)CC1)/C(N)=N/c1ccncc1
InChIInChI=1S/C22H26N10/c23-15-31(21(25)29-19-5-9-27-10-6-19)13-17-1-2-18(4-3-17)14-32(16-24)22(26)30-20-7-11-28-12-8-20/h5-12,17-18H,1-4,13-14H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyYXZGEHYNFQWHCV-UHFFFAOYSA-N
XLogP2.44
TPSA156.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine (CID 87118830) is 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine is N#CN(CC1CCC(CN(C#N)/C(N)=N/c2ccncc2)CC1)/C(N)=N/c1ccncc1.
What is the InChIKey of 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine?
The InChIKey is YXZGEHYNFQWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10/c23-15-31(21(25)29-19-5-9-27-10-6-19)13-17-1-2-18(4-3-17)14-32(16-24)22(26)30-20-7-11-28-12-8-20/h5-12,17-18H,1-4,13-14H2,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine?
1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine has a molecular weight of 430.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[[4-[[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]methyl]cyclohexyl]methyl]-2-pyridin-4-ylguanidine is sourced from PubChem (CID 87118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).