N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide

C31H35N2O+ — CID 24885005

IUPACN-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)N(C)c2ccc(C[NH+]4CCCCC4)cc2)CC3)cc1
InChIInChI=1S/C31H34N2O/c1-23-6-10-25(11-7-23)27-14-12-26-13-15-28(21-29(26)20-27)31(34)32(2)30-16-8-24(9-17-30)22-33-18-4-3-5-19-33/h6-12,14,16-17,20-21H,3-5,13,15,18-19,22H2,1-2H3/p+1
InChIKeyFTHFMRLDQYTOAG-UHFFFAOYSA-O
MW451.63 g/mol
LogP5.22
Rot. Bonds5

About N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide

N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide (PubChem CID 24885005) has the molecular formula C31H35N2O+ and a molecular weight of 451.63 g/mol. Its IUPAC name is N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
PubChem CID24885005
Molecular FormulaC31H35N2O+
Molecular Weight451.63 g/mol
Exact Mass451.27
IUPAC NameN-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)N(C)c2ccc(C[NH+]4CCCCC4)cc2)CC3)cc1
InChIInChI=1S/C31H34N2O/c1-23-6-10-25(11-7-23)27-14-12-26-13-15-28(21-29(26)20-27)31(34)32(2)30-16-8-24(9-17-30)22-33-18-4-3-5-19-33/h6-12,14,16-17,20-21H,3-5,13,15,18-19,22H2,1-2H3/p+1
InChIKeyFTHFMRLDQYTOAG-UHFFFAOYSA-O
XLogP5.22
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide
CID 173087134
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 70283006
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546
3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbaldehyde
CID 10199137
7-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 10765394
2-(3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545051
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
CID 18472230

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide (CID 24885005) is N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)N(C)c2ccc(C[NH+]4CCCCC4)cc2)CC3)cc1.
What is the InChIKey of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The InChIKey is FTHFMRLDQYTOAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N2O/c1-23-6-10-25(11-7-23)27-14-12-26-13-15-28(21-29(26)20-27)31(34)32(2)30-16-8-24(9-17-30)22-33-18-4-3-5-19-33/h6-12,14,16-17,20-21H,3-5,13,15,18-19,22H2,1-2H3/p+1.
What are the key properties of N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide?
N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide has a molecular weight of 451.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 24885005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).