1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide

C29H46N8O — CID 117094528

IUPAC1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)nc(N(CC)CC)n2)C1
InChIInChI=1S/C29H46N8O/c1-5-35(6-2)26(38)24-15-12-18-37(22-24)29-32-27(31-28(33-29)36(7-3)8-4)30-25-16-19-34(20-17-25)21-23-13-10-9-11-14-23/h9-11,13-14,24-25H,5-8,12,15-22H2,1-4H3,(H,30,31,32,33)
InChIKeyIGKVLAQOQYGDCP-UHFFFAOYSA-N
MW522.74 g/mol
LogP3.88
Rot. Bonds11

About 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide

1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117094528) has the molecular formula C29H46N8O and a molecular weight of 522.74 g/mol. Its IUPAC name is 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID117094528
Molecular FormulaC29H46N8O
Molecular Weight522.74 g/mol
Exact Mass522.38
IUPAC Name1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)nc(N(CC)CC)n2)C1
InChIInChI=1S/C29H46N8O/c1-5-35(6-2)26(38)24-15-12-18-37(22-24)29-32-27(31-28(33-29)36(7-3)8-4)30-25-16-19-34(20-17-25)21-23-13-10-9-11-14-23/h9-11,13-14,24-25H,5-8,12,15-22H2,1-4H3,(H,30,31,32,33)
InChIKeyIGKVLAQOQYGDCP-UHFFFAOYSA-N
XLogP3.88
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide (CID 117094528) is 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)nc(N(CC)CC)n2)C1.
What is the InChIKey of 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is IGKVLAQOQYGDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O/c1-5-35(6-2)26(38)24-15-12-18-37(22-24)29-32-27(31-28(33-29)36(7-3)8-4)30-25-16-19-34(20-17-25)21-23-13-10-9-11-14-23/h9-11,13-14,24-25H,5-8,12,15-22H2,1-4H3,(H,30,31,32,33).
What are the key properties of 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 522.74 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-benzylpiperidin-4-yl)amino]-6-(diethylamino)-1,3,5-triazin-2-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117094528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).