6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H31N5O2 — CID 54072601

IUPAC6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCc1ccc(C(=CCCCC(=O)O)c2cccnc2)cc1N/C(=N/CC(C)(C)C)NC#N
InChIInChI=1S/C25H31N5O2/c1-18-11-12-19(14-22(18)30-24(29-17-26)28-16-25(2,3)4)21(9-5-6-10-23(31)32)20-8-7-13-27-15-20/h7-9,11-15H,5-6,10,16H2,1-4H3,(H,31,32)(H2,28,29,30)
InChIKeyMHMONJPHICNGHV-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.96
Rot. Bonds8

About 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54072601) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54072601
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCc1ccc(C(=CCCCC(=O)O)c2cccnc2)cc1N/C(=N/CC(C)(C)C)NC#N
InChIInChI=1S/C25H31N5O2/c1-18-11-12-19(14-22(18)30-24(29-17-26)28-16-25(2,3)4)21(9-5-6-10-23(31)32)20-8-7-13-27-15-20/h7-9,11-15H,5-6,10,16H2,1-4H3,(H,31,32)(H2,28,29,30)
InChIKeyMHMONJPHICNGHV-UHFFFAOYSA-N
XLogP4.96
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.96
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'}

Analyze 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

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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
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
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334434
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54468032
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334458
(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54072601) is 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid is Cc1ccc(C(=CCCCC(=O)O)c2cccnc2)cc1N/C(=N/CC(C)(C)C)NC#N.
What is the InChIKey of 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is MHMONJPHICNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18-11-12-19(14-22(18)30-24(29-17-26)28-16-25(2,3)4)21(9-5-6-10-23(31)32)20-8-7-13-27-15-20/h7-9,11-15H,5-6,10,16H2,1-4H3,(H,31,32)(H2,28,29,30).
What are the key properties of 6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 433.56 g/mol, XLogP of 4.96, 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'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54072601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).