[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

C31H36IN3O4 — CID 141283613

IUPAC[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(C=O)cc3)cc2-c2ccccc2)C1
InChIInChI=1S/C31H36IN3O4/c1-32(2)35-19-7-11-27(21-35)39-31(38)34-29-18-15-23(20-28(29)25-9-4-3-5-10-25)8-6-12-30(37)33-26-16-13-24(22-36)14-17-26/h3-5,9-10,13-18,20,22,27H,6-8,11-12,19,21H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyRCMKADDVDUJLSM-UHFFFAOYSA-N
MW641.55 g/mol
LogP6.82
Rot. Bonds10

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 141283613) has the molecular formula C31H36IN3O4 and a molecular weight of 641.55 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID141283613
Molecular FormulaC31H36IN3O4
Molecular Weight641.55 g/mol
Exact Mass641.18
IUPAC Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(C=O)cc3)cc2-c2ccccc2)C1
InChIInChI=1S/C31H36IN3O4/c1-32(2)35-19-7-11-27(21-35)39-31(38)34-29-18-15-23(20-28(29)25-9-4-3-5-10-25)8-6-12-30(37)33-26-16-13-24(22-36)14-17-26/h3-5,9-10,13-18,20,22,27H,6-8,11-12,19,21H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyRCMKADDVDUJLSM-UHFFFAOYSA-N
XLogP6.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.55
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283660
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283646
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684
[(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-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
[(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
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
(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

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (CID 141283613) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is CI(C)N1CCCC(OC(=O)Nc2ccc(CCCC(=O)Nc3ccc(C=O)cc3)cc2-c2ccccc2)C1.
What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is RCMKADDVDUJLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IN3O4/c1-32(2)35-19-7-11-27(21-35)39-31(38)34-29-18-15-23(20-28(29)25-9-4-3-5-10-25)8-6-12-30(37)33-26-16-13-24(22-36)14-17-26/h3-5,9-10,13-18,20,22,27H,6-8,11-12,19,21H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 641.55 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).