(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C32H40N3O5+ — CID 66597362

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CO
InChIInChI=1S/C32H39N3O5/c1-35(2)18-16-27(17-19-35)40-32(38)34-29-20-23(12-15-28(29)24-9-5-4-6-10-24)8-7-11-31(37)33-26-14-13-25(22-36)30(21-26)39-3/h4-6,9-10,12-15,20-21,27,36H,7-8,11,16-19,22H2,1-3H3,(H-,33,34,37,38)/p+1
InChIKeySLFUYGVWFVLVPU-UHFFFAOYSA-O
MW546.69 g/mol
LogP5.60
Rot. Bonds10

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 66597362) has the molecular formula C32H40N3O5+ and a molecular weight of 546.69 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID66597362
Molecular FormulaC32H40N3O5+
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CO
InChIInChI=1S/C32H39N3O5/c1-35(2)18-16-27(17-19-35)40-32(38)34-29-20-23(12-15-28(29)24-9-5-4-6-10-24)8-7-11-31(37)33-26-14-13-25(22-36)30(21-26)39-3/h4-6,9-10,12-15,20-21,27,36H,7-8,11,16-19,22H2,1-3H3,(H-,33,34,37,38)/p+1
InChIKeySLFUYGVWFVLVPU-UHFFFAOYSA-O
XLogP5.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597083
(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-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
(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-[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
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283627
(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
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 66597362) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CO.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is SLFUYGVWFVLVPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39N3O5/c1-35(2)18-16-27(17-19-35)40-32(38)34-29-20-23(12-15-28(29)24-9-5-4-6-10-24)8-7-11-31(37)33-26-14-13-25(22-36)30(21-26)39-3/h4-6,9-10,12-15,20-21,27,36H,7-8,11,16-19,22H2,1-3H3,(H-,33,34,37,38)/p+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 546.69 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).