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

C23H27N9 — CID 154493112

IUPAC1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
SMILESCC(C)C/N=C(\NC#N)Nc1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1
InChIInChI=1S/C23H27N9/c1-17(2)14-26-23(27-16-24)28-20-9-5-7-18(13-20)21(19-8-6-12-25-15-19)10-3-4-11-22-29-31-32-30-22/h5-10,12-13,15,17H,3-4,11,14H2,1-2H3,(H2,26,27,28)(H,29,30,31,32)
InChIKeyKRWZULQMZRWDDT-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.54
Rot. Bonds9

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

1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine (PubChem CID 154493112) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
PubChem CID154493112
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC Name1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
SMILESCC(C)C/N=C(\NC#N)Nc1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1
InChIInChI=1S/C23H27N9/c1-17(2)14-26-23(27-16-24)28-20-9-5-7-18(13-20)21(19-8-6-12-25-15-19)10-3-4-11-22-29-31-32-30-22/h5-10,12-13,15,17H,3-4,11,14H2,1-2H3,(H2,26,27,28)(H,29,30,31,32)
InChIKeyKRWZULQMZRWDDT-UHFFFAOYSA-N
XLogP3.54
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10503638
2-cyano-1-(2-methylpropyl)-1-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
CID 173345773
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54072601
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334458
3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
CID 107811886
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The IUPAC name of 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine (CID 154493112) is 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The canonical SMILES for 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine is CC(C)C/N=C(\NC#N)Nc1cccc(C(=CCCCc2nn[nH]n2)c2cccnc2)c1.
What is the InChIKey of 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
The InChIKey is KRWZULQMZRWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9/c1-17(2)14-26-23(27-16-24)28-20-9-5-7-18(13-20)21(19-8-6-12-25-15-19)10-3-4-11-22-29-31-32-30-22/h5-10,12-13,15,17H,3-4,11,14H2,1-2H3,(H2,26,27,28)(H,29,30,31,32).
What are the key properties of 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine?
1-cyano-2-(2-methylpropyl)-3-[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 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine is sourced from PubChem (CID 154493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).