(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C20H21N5O2 — CID 10761205

IUPAC(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C20H21N5O2/c1-22-20(24-14-21)25-17-8-4-6-15(12-17)18(9-2-3-10-19(26)27)16-7-5-11-23-13-16/h4-9,11-13H,2-3,10H2,1H3,(H,26,27)(H2,22,24,25)/b18-9+
InChIKeyXYEOSUOFNKZBKV-GIJQJNRQSA-N
MW363.42 g/mol
LogP3.24
Rot. Bonds7

About (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10761205) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10761205
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C20H21N5O2/c1-22-20(24-14-21)25-17-8-4-6-15(12-17)18(9-2-3-10-19(26)27)16-7-5-11-23-13-16/h4-9,11-13H,2-3,10H2,1H3,(H,26,27)(H2,22,24,25)/b18-9+
InChIKeyXYEOSUOFNKZBKV-GIJQJNRQSA-N
XLogP3.24
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10761205) is (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is C/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is XYEOSUOFNKZBKV-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-22-20(24-14-21)25-17-8-4-6-15(12-17)18(9-2-3-10-19(26)27)16-7-5-11-23-13-16/h4-9,11-13H,2-3,10H2,1H3,(H,26,27)(H2,22,24,25)/b18-9+.
What are the key properties of (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).