N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide

C27H36N5O2P — CID 155750241

IUPACN-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide
SMILESC=C1PC(NC(C)c2cccc(NC(=O)c3cnc(NCCOC)c(C)c3)c2)C=N/C1=C/CCC
InChIInChI=1S/C27H36N5O2P/c1-6-7-11-24-20(4)35-25(17-29-24)31-19(3)21-9-8-10-23(15-21)32-27(33)22-14-18(2)26(30-16-22)28-12-13-34-5/h8-11,14-17,19,25,31,35H,4,6-7,12-13H2,1-3,5H3,(H,28,30)(H,32,33)/b24-11+
InChIKeyJEDCITBONQDPFM-BHGWPJFGSA-N
MW493.59 g/mol
LogP5.64
Rot. Bonds11

About N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide

N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide (PubChem CID 155750241) has the molecular formula C27H36N5O2P and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide
PubChem CID155750241
Molecular FormulaC27H36N5O2P
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC NameN-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide
SMILESC=C1PC(NC(C)c2cccc(NC(=O)c3cnc(NCCOC)c(C)c3)c2)C=N/C1=C/CCC
InChIInChI=1S/C27H36N5O2P/c1-6-7-11-24-20(4)35-25(17-29-24)31-19(3)21-9-8-10-23(15-21)32-27(33)22-14-18(2)26(30-16-22)28-12-13-34-5/h8-11,14-17,19,25,31,35H,4,6-7,12-13H2,1-3,5H3,(H,28,30)(H,32,33)/b24-11+
InChIKeyJEDCITBONQDPFM-BHGWPJFGSA-N
XLogP5.64
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[3-[1-[[(6E)-5-methylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2,3-dihydro-1,3-benzoxazole-6-carboxamide
CID 155750667
N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
CID 155750502
N-[3-[1-[[(5Z,6E)-5-butylidene-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-2-(1-fluoroethyl)-1H-imidazole-5-carboxamide;propane
CID 155750118
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
5-chloro-N-(3-chlorophenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 25176253
2-cyclopropyl-N-[3-[1-[[(5Z,6E)-5-(3-methylbutylidene)-6-propylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-1,3-thiazole-5-carboxamide;propane
CID 155750477
N-[3-[1-[[6-(ethenylamino)-5-methyl-3-pyridinyl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155750025
6-(cyclopropylmethoxy)-N-[3-[1-[[(5E,6Z)-5-ethylidene-6-(3-methylbutylidene)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide;propane
CID 155749840
CID 155750122
CID 155750122
3,4-dimethyl-N-[3-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507770
5-methyl-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 175850132
5-chloro-N-(3-chlorophenyl)-6-(propylamino)pyridine-3-carboxamide
CID 25176417

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide (CID 155750241) is N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide is C=C1PC(NC(C)c2cccc(NC(=O)c3cnc(NCCOC)c(C)c3)c2)C=N/C1=C/CCC.
What is the InChIKey of N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide?
The InChIKey is JEDCITBONQDPFM-BHGWPJFGSA-N. The full InChI is InChI=1S/C27H36N5O2P/c1-6-7-11-24-20(4)35-25(17-29-24)31-19(3)21-9-8-10-23(15-21)32-27(33)22-14-18(2)26(30-16-22)28-12-13-34-5/h8-11,14-17,19,25,31,35H,4,6-7,12-13H2,1-3,5H3,(H,28,30)(H,32,33)/b24-11+.
What are the key properties of N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide?
N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(6E)-6-butylidene-5-methylidene-3,4-dihydro-1,4-azaphosphinin-3-yl]amino]ethyl]phenyl]-6-(2-methoxyethylamino)-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 155750241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).