(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C23H28N6O2 — CID 10764618

IUPAC(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C23H28N6O2/c1-29(2)14-13-26-23(27-17-24)28-20-9-5-7-18(15-20)21(10-3-4-11-22(30)31)19-8-6-12-25-16-19/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,30,31)(H2,26,27,28)/b21-10+
InChIKeyREJHDEMCQLIUIO-UFFVCSGVSA-N
MW420.52 g/mol
LogP3.17
Rot. Bonds10

About (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10764618) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10764618
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCN(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C23H28N6O2/c1-29(2)14-13-26-23(27-17-24)28-20-9-5-7-18(15-20)21(10-3-4-11-22(30)31)19-8-6-12-25-16-19/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,30,31)(H2,26,27,28)/b21-10+
InChIKeyREJHDEMCQLIUIO-UFFVCSGVSA-N
XLogP3.17
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10764618) is (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CN(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is REJHDEMCQLIUIO-UFFVCSGVSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-29(2)14-13-26-23(27-17-24)28-20-9-5-7-18(15-20)21(10-3-4-11-22(30)31)19-8-6-12-25-16-19/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,30,31)(H2,26,27,28)/b21-10+.
What are the key properties of (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 420.52 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[N-cyano-N'-[2-(dimethylamino)ethyl]carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10764618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).