2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine

C23H27N9 — CID 173345773

IUPAC2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
SMILESCC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1
InChIInChI=1S/C23H27N9/c1-17(2)15-32(23(25)27-16-24)20-9-5-7-18(13-20)21(19-8-6-12-26-14-19)10-3-4-11-22-28-30-31-29-22/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,28,29,30,31)
InChIKeyQWIAKZJKYIYPPH-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.31
Rot. Bonds9

About 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine

2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine (PubChem CID 173345773) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
PubChem CID173345773
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
SMILESCC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1
InChIInChI=1S/C23H27N9/c1-17(2)15-32(23(25)27-16-24)20-9-5-7-18(13-20)21(19-8-6-12-26-14-19)10-3-4-11-22-28-30-31-29-22/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,28,29,30,31)
InChIKeyQWIAKZJKYIYPPH-UHFFFAOYSA-N
XLogP3.31
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334458
1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
CID 154493112
6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334434
6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 67746099
6-[3-[(N'-cyanocarbamimidoyl)-cyclopentylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334451
(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10503638
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54468032
6-[3-[3-(2-chlorophenyl)propanoyl-methylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54154807
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The IUPAC name of 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine (CID 173345773) is 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine.
What is the SMILES notation for 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The canonical SMILES for 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine is CC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1.
What is the InChIKey of 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The InChIKey is QWIAKZJKYIYPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9/c1-17(2)15-32(23(25)27-16-24)20-9-5-7-18(13-20)21(19-8-6-12-26-14-19)10-3-4-11-22-28-30-31-29-22/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,28,29,30,31).
What are the key properties of 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine has a molecular weight of 429.53 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine is sourced from PubChem (CID 173345773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).