(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C21H23N5O2 — CID 10619606

IUPAC(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C)/C(=N\c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC#N
InChIInChI=1S/C21H23N5O2/c1-26(2)21(24-15-22)25-18-9-5-7-16(13-18)19(10-3-4-11-20(27)28)17-8-6-12-23-14-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)(H,27,28)/b19-10+
InChIKeyUEBOELMCZQDCEI-VXLYETTFSA-N
MW377.45 g/mol
LogP3.39
Rot. Bonds7

About (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10619606) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10619606
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C)/C(=N\c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC#N
InChIInChI=1S/C21H23N5O2/c1-26(2)21(24-15-22)25-18-9-5-7-16(13-18)19(10-3-4-11-20(27)28)17-8-6-12-23-14-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)(H,27,28)/b19-10+
InChIKeyUEBOELMCZQDCEI-VXLYETTFSA-N
XLogP3.39
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
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 (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

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Related Compounds

Isbogrel
CID 5284442
Terbogrel
CID 6449876
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
6-{3-[2-cyano-1-cyclopropylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 9930263
6-{3-[2-cyano-1-(3-pyridylmethylamino)-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10503252
6-{3-[2-cyano-1-isopropylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10524500
7-{3-[1-(tert-butylamino)-2-cyano-(Z)-1-iminomethylamino]phenyl}-7-(3-pyridyl)-(E)-6-heptenoic acid
CID 10526115
6-{3-[2-cyano-1-cyclohexylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10526677
(5E)-6-(3-{[(E)-amino(cyanoimino)methyl]amino}phenyl)-6-pyridin-3-ylhex-5-enoic acid
CID 10545734
6-{3-[2-cyano-1-isopentylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10550018
(E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10552843
(E)-6-[3-(N''-Benzoyl-N''''-cyclopentyl-guanidino)-phenyl]-6-pyridin-3-yl-hex-5-enoic acid
CID 10601327

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10619606) is (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CN(C)/C(=N\c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC#N.
What is the InChIKey of (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is UEBOELMCZQDCEI-VXLYETTFSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-26(2)21(24-15-22)25-18-9-5-7-16(13-18)19(10-3-4-11-20(27)28)17-8-6-12-23-14-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)(H,27,28)/b19-10+.
What are the key properties of (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 377.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10619606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).