(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C31H38N3O4+ — CID 66597622

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(CO)cc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C31H37N3O4/c1-34(2)19-17-27(18-20-34)38-31(37)33-29-16-13-23(21-28(29)25-8-4-3-5-9-25)7-6-10-30(36)32-26-14-11-24(22-35)12-15-26/h3-5,8-9,11-16,21,27,35H,6-7,10,17-20,22H2,1-2H3,(H-,32,33,36,37)/p+1
InChIKeyUSWCMORHAOLHLR-UHFFFAOYSA-O
MW516.66 g/mol
LogP5.59
Rot. Bonds9

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 66597622) has the molecular formula C31H38N3O4+ and a molecular weight of 516.66 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID66597622
Molecular FormulaC31H38N3O4+
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(CO)cc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C31H37N3O4/c1-34(2)19-17-27(18-20-34)38-31(37)33-29-16-13-23(21-28(29)25-8-4-3-5-9-25)7-6-10-30(36)32-26-14-11-24(22-35)12-15-26/h3-5,8-9,11-16,21,27,35H,6-7,10,17-20,22H2,1-2H3,(H-,32,33,36,37)/p+1
InChIKeyUSWCMORHAOLHLR-UHFFFAOYSA-O
XLogP5.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597802
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597083
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283613
[(1S,2S,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066138
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138774
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-(4-formyl-N-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066286
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66762022

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 66597622) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(CO)cc3)cc2-c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is USWCMORHAOLHLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37N3O4/c1-34(2)19-17-27(18-20-34)38-31(37)33-29-16-13-23(21-28(29)25-8-4-3-5-9-25)7-6-10-30(36)32-26-14-11-24(22-35)12-15-26/h3-5,8-9,11-16,21,27,35H,6-7,10,17-20,22H2,1-2H3,(H-,32,33,36,37)/p+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).