N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane

C27H31ClN4O2 — CID 171635439

IUPACN-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
SMILESC/C=C\C(=N/C)Nc1cc(Oc2cccc(C(=O)NCc3cccc(Cl)c3)c2C)ccn1.CC
InChIInChI=1S/C25H25ClN4O2.C2H6/c1-4-7-23(27-3)30-24-15-20(12-13-28-24)32-22-11-6-10-21(17(22)2)25(31)29-16-18-8-5-9-19(26)14-18;1-2/h4-15H,16H2,1-3H3,(H,29,31)(H,27,28,30);1-2H3/b7-4-;
InChIKeyHKMCFBMRALBLGT-ZULQGGHCSA-N
MW479.02 g/mol
LogP6.81
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane

N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane (PubChem CID 171635439) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
PubChem CID171635439
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC NameN-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
SMILESC/C=C\C(=N/C)Nc1cc(Oc2cccc(C(=O)NCc3cccc(Cl)c3)c2C)ccn1.CC
InChIInChI=1S/C25H25ClN4O2.C2H6/c1-4-7-23(27-3)30-24-15-20(12-13-28-24)32-22-11-6-10-21(17(22)2)25(31)29-16-18-8-5-9-19(26)14-18;1-2/h4-15H,16H2,1-3H3,(H,29,31)(H,27,28,30);1-2H3/b7-4-;
InChIKeyHKMCFBMRALBLGT-ZULQGGHCSA-N
XLogP6.81
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide
CID 171635435
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
CID 171634935
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[4-[3-(imidazo[1,2-a]pyridin-6-ylmethylcarbamoyl)-2-methylphenoxy]-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 171635265
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
CID 171635508

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane (CID 171635439) is N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane is C/C=C\C(=N/C)Nc1cc(Oc2cccc(C(=O)NCc3cccc(Cl)c3)c2C)ccn1.CC.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane?
The InChIKey is HKMCFBMRALBLGT-ZULQGGHCSA-N. The full InChI is InChI=1S/C25H25ClN4O2.C2H6/c1-4-7-23(27-3)30-24-15-20(12-13-28-24)32-22-11-6-10-21(17(22)2)25(31)29-16-18-8-5-9-19(26)14-18;1-2/h4-15H,16H2,1-3H3,(H,29,31)(H,27,28,30);1-2H3/b7-4-;.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane?
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane has a molecular weight of 479.02 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane is sourced from PubChem (CID 171635439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).