(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane

C27H31ClN2O — CID 142161192

IUPAC(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane
SMILESCC.CC(=O)/C(=C\c1ccc(NCc2ccccc2)nc1C)Cc1c(C)cccc1Cl
InChIInChI=1S/C25H25ClN2O.C2H6/c1-17-8-7-11-24(26)23(17)15-22(19(3)29)14-21-12-13-25(28-18(21)2)27-16-20-9-5-4-6-10-20;1-2/h4-14H,15-16H2,1-3H3,(H,27,28);1-2H3/b22-14-;
InChIKeyXSMDXGXTVRSOGA-YDHFHHHVSA-N
MW435.01 g/mol
LogP7.21
Rot. Bonds7

About (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane

(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane (PubChem CID 142161192) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane.

Molecular Properties

Compound Name(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane
PubChem CID142161192
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC Name(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane
SMILESCC.CC(=O)/C(=C\c1ccc(NCc2ccccc2)nc1C)Cc1c(C)cccc1Cl
InChIInChI=1S/C25H25ClN2O.C2H6/c1-17-8-7-11-24(26)23(17)15-22(19(3)29)14-21-12-13-25(28-18(21)2)27-16-20-9-5-4-6-10-20;1-2/h4-14H,15-16H2,1-3H3,(H,27,28);1-2H3/b22-14-;
InChIKeyXSMDXGXTVRSOGA-YDHFHHHVSA-N
XLogP7.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane?
The IUPAC name of (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane (CID 142161192) is (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane.
What is the SMILES notation for (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane?
The canonical SMILES for (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane is CC.CC(=O)/C(=C\c1ccc(NCc2ccccc2)nc1C)Cc1c(C)cccc1Cl.
What is the InChIKey of (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane?
The InChIKey is XSMDXGXTVRSOGA-YDHFHHHVSA-N. The full InChI is InChI=1S/C25H25ClN2O.C2H6/c1-17-8-7-11-24(26)23(17)15-22(19(3)29)14-21-12-13-25(28-18(21)2)27-16-20-9-5-4-6-10-20;1-2/h4-14H,15-16H2,1-3H3,(H,27,28);1-2H3/b22-14-;.
What are the key properties of (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane?
(Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane has a molecular weight of 435.01 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[6-(benzylamino)-2-methyl-3-pyridinyl]-3-[(2-chloro-6-methylphenyl)methyl]but-3-en-2-one;ethane is sourced from PubChem (CID 142161192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).