5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane

C28H38ClN4OP — CID 155750061

IUPAC5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane
SMILESC/C=C1/N=CC(NC(C)c2cccc(NC(=O)c3cncc(Cl)c3)c2)P/C1=C\CC(C)C.CCC
InChIInChI=1S/C25H30ClN4OP.C3H8/c1-5-22-23(10-9-16(2)3)32-24(15-28-22)29-17(4)18-7-6-8-21(12-18)30-25(31)19-11-20(26)14-27-13-19;1-3-2/h5-8,10-17,24,29,32H,9H2,1-4H3,(H,30,31);3H2,1-2H3/b22-5+,23-10-;
InChIKeyKKSWUQBRLGYCLT-AJJLXFGLSA-N
MW513.07 g/mol
LogP7.98
Rot. Bonds7

About 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane

5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane (PubChem CID 155750061) has the molecular formula C28H38ClN4OP and a molecular weight of 513.07 g/mol. Its IUPAC name is 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane.

Molecular Properties

Compound Name5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane
PubChem CID155750061
Molecular FormulaC28H38ClN4OP
Molecular Weight513.07 g/mol
Exact Mass512.25
IUPAC Name5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane
SMILESC/C=C1/N=CC(NC(C)c2cccc(NC(=O)c3cncc(Cl)c3)c2)P/C1=C\CC(C)C.CCC
InChIInChI=1S/C25H30ClN4OP.C3H8/c1-5-22-23(10-9-16(2)3)32-24(15-28-22)29-17(4)18-7-6-8-21(12-18)30-25(31)19-11-20(26)14-27-13-19;1-3-2/h5-8,10-17,24,29,32H,9H2,1-4H3,(H,30,31);3H2,1-2H3/b22-5+,23-10-;
InChIKeyKKSWUQBRLGYCLT-AJJLXFGLSA-N
XLogP7.98
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane?
The IUPAC name of 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane (CID 155750061) is 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane.
What is the SMILES notation for 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane?
The canonical SMILES for 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane is C/C=C1/N=CC(NC(C)c2cccc(NC(=O)c3cncc(Cl)c3)c2)P/C1=C\CC(C)C.CCC.
What is the InChIKey of 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane?
The InChIKey is KKSWUQBRLGYCLT-AJJLXFGLSA-N. The full InChI is InChI=1S/C25H30ClN4OP.C3H8/c1-5-22-23(10-9-16(2)3)32-24(15-28-22)29-17(4)18-7-6-8-21(12-18)30-25(31)19-11-20(26)14-27-13-19;1-3-2/h5-8,10-17,24,29,32H,9H2,1-4H3,(H,30,31);3H2,1-2H3/b22-5+,23-10-;.
What are the key properties of 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane?
5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane has a molecular weight of 513.07 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[1-[[(5Z,6E)-6-ethylidene-5-(3-methylbutylidene)-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]pyridine-3-carboxamide;propane is sourced from PubChem (CID 155750061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).