N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide

C37H41N5O2 — CID 68689945

IUPACN-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCC(C(=O)N(C)Cc3ccccc3)(c3ccccc3)CC2)cc(C=Cc2ccccc2)n1
InChIInChI=1S/C37H41N5O2/c1-29-26-34(27-33(39-29)19-18-30-12-6-3-7-13-30)40-36(44)38-22-25-42-23-20-37(21-24-42,32-16-10-5-11-17-32)35(43)41(2)28-31-14-8-4-9-15-31/h3-19,26-27H,20-25,28H2,1-2H3,(H2,38,39,40,44)
InChIKeyOUZRYZWJMLYBPC-UHFFFAOYSA-N
MW587.77 g/mol
LogP6.37
Rot. Bonds10

About N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide

N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 68689945) has the molecular formula C37H41N5O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID68689945
Molecular FormulaC37H41N5O2
Molecular Weight587.77 g/mol
Exact Mass587.33
IUPAC NameN-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCC(C(=O)N(C)Cc3ccccc3)(c3ccccc3)CC2)cc(C=Cc2ccccc2)n1
InChIInChI=1S/C37H41N5O2/c1-29-26-34(27-33(39-29)19-18-30-12-6-3-7-13-30)40-36(44)38-22-25-42-23-20-37(21-24-42,32-16-10-5-11-17-32)35(43)41(2)28-31-14-8-4-9-15-31/h3-19,26-27H,20-25,28H2,1-2H3,(H2,38,39,40,44)
InChIKeyOUZRYZWJMLYBPC-UHFFFAOYSA-N
XLogP6.37
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide (CID 68689945) is N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide is Cc1cc(NC(=O)NCCN2CCC(C(=O)N(C)Cc3ccccc3)(c3ccccc3)CC2)cc(C=Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is OUZRYZWJMLYBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2/c1-29-26-34(27-33(39-29)19-18-30-12-6-3-7-13-30)40-36(44)38-22-25-42-23-20-37(21-24-42,32-16-10-5-11-17-32)35(43)41(2)28-31-14-8-4-9-15-31/h3-19,26-27H,20-25,28H2,1-2H3,(H2,38,39,40,44).
What are the key properties of N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide?
N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 587.77 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[2-[[2-methyl-6-(2-phenylethenyl)-4-pyridinyl]carbamoylamino]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 68689945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).