N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane

C33H45N5O — CID 177354664

About N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane

N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane (PubChem CID 177354664) has the molecular formula C33H45N5O and a molecular weight of 527.76 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane
• PubChem CID: 177354664
• Molecular Formula: C33H45N5O
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.36
• IUPAC Name: N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane
• SMILES: CC.CNc1ccc(-c2ccnc(C)c2/C=C(\C)CN2CCC(c3ccc(C(=O)N(C)C)cc3)CC2C)nc1
• InChI: InChI=1S/C31H39N5O.C2H6/c1-21(17-29-23(3)33-15-13-28(29)30-12-11-27(32-4)19-34-30)20-36-16-14-26(18-22(36)2)24-7-9-25(10-8-24)31(37)35(5)6;1-2/h7-13,15,17,19,22,26,32H,14,16,18,20H2,1-6H3;1-2H3/b21-17+
• InChIKey: DBNBGDVYFQXFPW-DIRYEVLESA-N
• XLogP: 6.89
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane?

The IUPAC name of N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane (CID 177354664) is N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane.

What is the SMILES notation for N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane?

The canonical SMILES for N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane is CC.CNc1ccc(-c2ccnc(C)c2/C=C(\C)CN2CCC(c3ccc(C(=O)N(C)C)cc3)CC2C)nc1.

What is the InChIKey of N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane?

The InChIKey is DBNBGDVYFQXFPW-DIRYEVLESA-N. The full InChI is InChI=1S/C31H39N5O.C2H6/c1-21(17-29-23(3)33-15-13-28(29)30-12-11-27(32-4)19-34-30)20-36-16-14-26(18-22(36)2)24-7-9-25(10-8-24)31(37)35(5)6;1-2/h7-13,15,17,19,22,26,32H,14,16,18,20H2,1-6H3;1-2H3/b21-17+;.

What are the key properties of N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane?

N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane has a molecular weight of 527.76 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane is sourced from PubChem (CID 177354664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).