N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine

C28H34N2O — CID 67291088

IUPACN-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine
SMILESCCc1cccc(CC)c1-c1cc(OC)c(CN(Cc2ccccc2)C2CC2)c(C)n1
InChIInChI=1S/C28H34N2O/c1-5-22-13-10-14-23(6-2)28(22)26-17-27(31-4)25(20(3)29-26)19-30(24-15-16-24)18-21-11-8-7-9-12-21/h7-14,17,24H,5-6,15-16,18-19H2,1-4H3
InChIKeyVFXFVRHBVXCOJU-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.36
Rot. Bonds9

About N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine

N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine (PubChem CID 67291088) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine
PubChem CID67291088
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC NameN-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine
SMILESCCc1cccc(CC)c1-c1cc(OC)c(CN(Cc2ccccc2)C2CC2)c(C)n1
InChIInChI=1S/C28H34N2O/c1-5-22-13-10-14-23(6-2)28(22)26-17-27(31-4)25(20(3)29-26)19-30(24-15-16-24)18-21-11-8-7-9-12-21/h7-14,17,24H,5-6,15-16,18-19H2,1-4H3
InChIKeyVFXFVRHBVXCOJU-UHFFFAOYSA-N
XLogP6.36
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine?
The IUPAC name of N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine (CID 67291088) is N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine.
What is the SMILES notation for N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine?
The canonical SMILES for N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine is CCc1cccc(CC)c1-c1cc(OC)c(CN(Cc2ccccc2)C2CC2)c(C)n1.
What is the InChIKey of N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine?
The InChIKey is VFXFVRHBVXCOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O/c1-5-22-13-10-14-23(6-2)28(22)26-17-27(31-4)25(20(3)29-26)19-30(24-15-16-24)18-21-11-8-7-9-12-21/h7-14,17,24H,5-6,15-16,18-19H2,1-4H3.
What are the key properties of N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine?
N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine has a molecular weight of 414.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[6-(2,6-diethylphenyl)-4-methoxy-2-methyl-3-pyridinyl]methyl]cyclopropanamine is sourced from PubChem (CID 67291088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).