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

C29H40N2O4 — CID 154536141

IUPAC3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NC(C)(C)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C29H40N2O4/c1-20(2)22-12-9-14-24(18-22)28(5,6)30-26(32)34-16-11-17-35-27(33)31-29(7,8)25-15-10-13-23(19-25)21(3)4/h9-10,12-15,18-19,21H,1,11,16-17H2,2-8H3,(H,30,32)(H,31,33)
InChIKeyHLLBIBBAAQEMBX-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.86
Rot. Bonds10

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

3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 154536141) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
PubChem CID154536141
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NC(C)(C)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C29H40N2O4/c1-20(2)22-12-9-14-24(18-22)28(5,6)30-26(32)34-16-11-17-35-27(33)31-29(7,8)25-15-10-13-23(19-25)21(3)4/h9-10,12-15,18-19,21H,1,11,16-17H2,2-8H3,(H,30,32)(H,31,33)
InChIKeyHLLBIBBAAQEMBX-UHFFFAOYSA-N
XLogP6.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate (CID 154536141) is 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NC(C)(C)c2cccc(C(C)C)c2)c1.
What is the InChIKey of 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is HLLBIBBAAQEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-20(2)22-12-9-14-24(18-22)28(5,6)30-26(32)34-16-11-17-35-27(33)31-29(7,8)25-15-10-13-23(19-25)21(3)4/h9-10,12-15,18-19,21H,1,11,16-17H2,2-8H3,(H,30,32)(H,31,33).
What are the key properties of 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate?
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 480.65 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 154536141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).