2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C29H40N6O2 — CID 71555582

IUPAC2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H40N6O2/c1-21(2)30-27(36)20-35-29(24-7-6-8-26(19-24)37-5)31-28(32-35)23-11-9-22(10-12-23)13-16-34-17-14-25(15-18-34)33(3)4/h6-12,19,21,25H,13-18,20H2,1-5H3,(H,30,36)
InChIKeyATCYDGHGDDTUEW-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.71
Rot. Bonds10

About 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555582) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555582
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H40N6O2/c1-21(2)30-27(36)20-35-29(24-7-6-8-26(19-24)37-5)31-28(32-35)23-11-9-22(10-12-23)13-16-34-17-14-25(15-18-34)33(3)4/h6-12,19,21,25H,13-18,20H2,1-5H3,(H,30,36)
InChIKeyATCYDGHGDDTUEW-UHFFFAOYSA-N
XLogP3.71
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555582) is 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(N(C)C)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ATCYDGHGDDTUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-21(2)30-27(36)20-35-29(24-7-6-8-26(19-24)37-5)31-28(32-35)23-11-9-22(10-12-23)13-16-34-17-14-25(15-18-34)33(3)4/h6-12,19,21,25H,13-18,20H2,1-5H3,(H,30,36).
What are the key properties of 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 504.68 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).