5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide

C30H33N2O+ — CID 18472418

IUPAC5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)C3)cc1
InChIInChI=1S/C30H32N2O/c1-22-6-10-24(11-7-22)25-12-13-26-19-28(20-27(26)18-25)30(33)31-29-14-8-23(9-15-29)21-32(2)16-4-3-5-17-32/h6-15,18,20H,3-5,16-17,19,21H2,1-2H3/p+1
InChIKeyDNAQGTHHMWOPDP-UHFFFAOYSA-O
MW437.61 g/mol
LogP6.37
Rot. Bonds5

About 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide

5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide (PubChem CID 18472418) has the molecular formula C30H33N2O+ and a molecular weight of 437.61 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
PubChem CID18472418
Molecular FormulaC30H33N2O+
Molecular Weight437.61 g/mol
Exact Mass437.26
IUPAC Name5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)C3)cc1
InChIInChI=1S/C30H32N2O/c1-22-6-10-24(11-7-22)25-12-13-26-19-28(20-27(26)18-25)30(33)31-29-14-8-23(9-15-29)21-32(2)16-4-3-5-17-32/h6-15,18,20H,3-5,16-17,19,21H2,1-2H3/p+1
InChIKeyDNAQGTHHMWOPDP-UHFFFAOYSA-O
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.37
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

N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-1-carboxamide iodide
CID 87795994
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-[4-[(1-ethylazepan-1-ium-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-1-carboxamide
CID 173163126
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
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide
CID 18472639
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
CID 18472230
7-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 10765394

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide?
The IUPAC name of 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide (CID 18472418) is 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)C3)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide?
The InChIKey is DNAQGTHHMWOPDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O/c1-22-6-10-24(11-7-22)25-12-13-26-19-28(20-27(26)18-25)30(33)31-29-14-8-23(9-15-29)21-32(2)16-4-3-5-17-32/h6-15,18,20H,3-5,16-17,19,21H2,1-2H3/p+1.
What are the key properties of 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide?
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide is sourced from PubChem (CID 18472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).