2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C27H34N2O4 — CID 22967201

IUPAC2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCOC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C27H34N2O4/c1-18(2)20-11-9-13-22(15-20)26(5,6)28-24(30)32-17-33-25(31)29-27(7,8)23-14-10-12-21(16-23)19(3)4/h9-16H,1,3,17H2,2,4-8H3,(H,28,30)(H,29,31)
InChIKeySZEUEHXZDNDLLG-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.33
Rot. Bonds8

About 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 22967201) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID22967201
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCOC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C27H34N2O4/c1-18(2)20-11-9-13-22(15-20)26(5,6)28-24(30)32-17-33-25(31)29-27(7,8)23-14-10-12-21(16-23)19(3)4/h9-16H,1,3,17H2,2,4-8H3,(H,28,30)(H,29,31)
InChIKeySZEUEHXZDNDLLG-UHFFFAOYSA-N
XLogP6.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22966825
6-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]hexyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917583
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
CID 154536141
[2,2,4-trimethyl-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 146400909
[3-methyl-5-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917531
2-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917557
(3-hydroxycyclohexyl)methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 89309898
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]butyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917556
N,N-bis(2,3-dihydroxypropyl)propanamide;N-(2,3-dihydroxypropyl)-N-ethylpropanamide;[ethyl(propanoyl)amino]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 91075223
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 22967201) is 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCOC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is SZEUEHXZDNDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18(2)20-11-9-13-22(15-20)26(5,6)28-24(30)32-17-33-25(31)29-27(7,8)23-14-10-12-21(16-23)19(3)4/h9-16H,1,3,17H2,2,4-8H3,(H,28,30)(H,29,31).
What are the key properties of 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 22967201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).