1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate

C38H44N4O4 — CID 162021431

IUPAC1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
SMILESCN1CCC(O)CC1.CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C19H22N2O2.C13H9NO.C6H13NO/c1-21-13-11-16(12-14-21)23-19(22)20-18-10-6-5-9-17(18)15-7-3-2-4-8-15;15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11;1-7-4-2-6(8)3-5-7/h2-10,16H,11-14H2,1H3,(H,20,22);1-9H;6,8H,2-5H2,1H3
InChIKeyYUUKWLBBFUFFOO-UHFFFAOYSA-N
MW620.79 g/mol
LogP7.39
Rot. Bonds5

About 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate

1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate (PubChem CID 162021431) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
PubChem CID162021431
Molecular FormulaC38H44N4O4
Molecular Weight620.79 g/mol
Exact Mass620.34
IUPAC Name1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
SMILESCN1CCC(O)CC1.CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C19H22N2O2.C13H9NO.C6H13NO/c1-21-13-11-16(12-14-21)23-19(22)20-18-10-6-5-9-17(18)15-7-3-2-4-8-15;15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11;1-7-4-2-6(8)3-5-7/h2-10,16H,11-14H2,1H3,(H,20,22);1-9H;6,8H,2-5H2,1H3
InChIKeyYUUKWLBBFUFFOO-UHFFFAOYSA-N
XLogP7.39
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
(1-phosphanylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 143572443
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[2-[benzhydryl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624858
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10645832
[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 45278969

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The IUPAC name of 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate (CID 162021431) is 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The canonical SMILES for 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate is CN1CCC(O)CC1.CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C=Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
The InChIKey is YUUKWLBBFUFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C13H9NO.C6H13NO/c1-21-13-11-16(12-14-21)23-19(22)20-18-10-6-5-9-17(18)15-7-3-2-4-8-15;15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11;1-7-4-2-6(8)3-5-7/h2-10,16H,11-14H2,1H3,(H,20,22);1-9H;6,8H,2-5H2,1H3.
What are the key properties of 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate?
1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate has a molecular weight of 620.79 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 162021431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).