methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate

C24H29N5O2 — CID 54295966

IUPACmethyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
SMILESCOC(=O)CCCC=C(c1cccnc1)c1cccc(N/C(=N/CC(C)C)NC#N)c1
InChIInChI=1S/C24H29N5O2/c1-18(2)15-27-24(28-17-25)29-21-10-6-8-19(14-21)22(20-9-7-13-26-16-20)11-4-5-12-23(30)31-3/h6-11,13-14,16,18H,4-5,12,15H2,1-3H3,(H2,27,28,29)
InChIKeySAUYCENSJUKCOI-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.35
Rot. Bonds9

About methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate

methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate (PubChem CID 54295966) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
PubChem CID54295966
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Namemethyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
SMILESCOC(=O)CCCC=C(c1cccnc1)c1cccc(N/C(=N/CC(C)C)NC#N)c1
InChIInChI=1S/C24H29N5O2/c1-18(2)15-27-24(28-17-25)29-21-10-6-8-19(14-21)22(20-9-7-13-26-16-20)11-4-5-12-23(30)31-3/h6-11,13-14,16,18H,4-5,12,15H2,1-3H3,(H2,27,28,29)
InChIKeySAUYCENSJUKCOI-UHFFFAOYSA-N
XLogP4.35
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate 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
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-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
(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-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54072601
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
CID 107811886
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 177497337

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The IUPAC name of methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate (CID 54295966) is methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate.
What is the SMILES notation for methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The canonical SMILES for methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate is COC(=O)CCCC=C(c1cccnc1)c1cccc(N/C(=N/CC(C)C)NC#N)c1.
What is the InChIKey of methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
The InChIKey is SAUYCENSJUKCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-18(2)15-27-24(28-17-25)29-21-10-6-8-19(14-21)22(20-9-7-13-26-16-20)11-4-5-12-23(30)31-3/h6-11,13-14,16,18H,4-5,12,15H2,1-3H3,(H2,27,28,29).
What are the key properties of methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate?
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate has a molecular weight of 419.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate is sourced from PubChem (CID 54295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).