methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate

C24H29Cl2N3O2 — CID 130361463

IUPACmethyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
SMILESC/C=C(/CN1CCC(c2cc(Cl)cc(Cl)c2)CC1)N(C)Cc1cc(C(=O)OC)ccn1
InChIInChI=1S/C24H29Cl2N3O2/c1-4-23(28(2)15-22-13-18(5-8-27-22)24(30)31-3)16-29-9-6-17(7-10-29)19-11-20(25)14-21(26)12-19/h4-5,8,11-14,17H,6-7,9-10,15-16H2,1-3H3/b23-4-
InChIKeyOTTFLHSPRNJOAY-WVHIBCRRSA-N
MW462.42 g/mol
LogP5.39
Rot. Bonds7

About methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate

methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate (PubChem CID 130361463) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
PubChem CID130361463
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.42 g/mol
Exact Mass461.16
IUPAC Namemethyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
SMILESC/C=C(/CN1CCC(c2cc(Cl)cc(Cl)c2)CC1)N(C)Cc1cc(C(=O)OC)ccn1
InChIInChI=1S/C24H29Cl2N3O2/c1-4-23(28(2)15-22-13-18(5-8-27-22)24(30)31-3)16-29-9-6-17(7-10-29)19-11-20(25)14-21(26)12-19/h4-5,8,11-14,17H,6-7,9-10,15-16H2,1-3H3/b23-4-
InChIKeyOTTFLHSPRNJOAY-WVHIBCRRSA-N
XLogP5.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate (CID 130361463) is methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate is C/C=C(/CN1CCC(c2cc(Cl)cc(Cl)c2)CC1)N(C)Cc1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is OTTFLHSPRNJOAY-WVHIBCRRSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/c1-4-23(28(2)15-22-13-18(5-8-27-22)24(30)31-3)16-29-9-6-17(7-10-29)19-11-20(25)14-21(26)12-19/h4-5,8,11-14,17H,6-7,9-10,15-16H2,1-3H3/b23-4-.
What are the key properties of methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 462.42 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 130361463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).