N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide

C33H39N2O+ — CID 173163126

IUPACN-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide
SMILESCC[N+]1(Cc2ccc(NC(=O)C3=CCCc4ccc(-c5ccc(C)cc5)cc43)cc2)CCCCCC1
InChIInChI=1S/C33H38N2O/c1-3-35(21-6-4-5-7-22-35)24-26-13-19-30(20-14-26)34-33(36)31-10-8-9-28-17-18-29(23-32(28)31)27-15-11-25(2)12-16-27/h10-20,23H,3-9,21-22,24H2,1-2H3/p+1
InChIKeyTYYJLBYFMPEPSP-UHFFFAOYSA-O
MW479.69 g/mol
LogP7.54
Rot. Bonds6

About N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide

N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide (PubChem CID 173163126) has the molecular formula C33H39N2O+ and a molecular weight of 479.69 g/mol. Its IUPAC name is N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide
PubChem CID173163126
Molecular FormulaC33H39N2O+
Molecular Weight479.69 g/mol
Exact Mass479.31
IUPAC NameN-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide
SMILESCC[N+]1(Cc2ccc(NC(=O)C3=CCCc4ccc(-c5ccc(C)cc5)cc43)cc2)CCCCCC1
InChIInChI=1S/C33H38N2O/c1-3-35(21-6-4-5-7-22-35)24-26-13-19-30(20-14-26)34-33(36)31-10-8-9-28-17-18-29(23-32(28)31)27-15-11-25(2)12-16-27/h10-20,23H,3-9,21-22,24H2,1-2H3/p+1
InChIKeyTYYJLBYFMPEPSP-UHFFFAOYSA-O
XLogP7.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
CID 87795994
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
7-ethyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82076590
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
7-methyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82075337
N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
CID 147705889
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide
CID 18472639
dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
CID 143078267
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 70283006
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 18276754

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide?
The IUPAC name of N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide (CID 173163126) is N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide?
The canonical SMILES for N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide is CC[N+]1(Cc2ccc(NC(=O)C3=CCCc4ccc(-c5ccc(C)cc5)cc43)cc2)CCCCCC1.
What is the InChIKey of N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide?
The InChIKey is TYYJLBYFMPEPSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38N2O/c1-3-35(21-6-4-5-7-22-35)24-26-13-19-30(20-14-26)34-33(36)31-10-8-9-28-17-18-29(23-32(28)31)27-15-11-25(2)12-16-27/h10-20,23H,3-9,21-22,24H2,1-2H3/p+1.
What are the key properties of N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide?
N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide has a molecular weight of 479.69 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide is sourced from PubChem (CID 173163126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).