2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C33H58N2O3 — CID 58516528

IUPAC2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCOCCN(CCCC(CC)CC)CC(CC)CCCC)c1
InChIInChI=1S/C33H58N2O3/c1-9-13-16-29(12-4)26-35(20-15-17-28(10-2)11-3)21-22-37-23-24-38-32(36)34-33(7,8)31-19-14-18-30(25-31)27(5)6/h14,18-19,25,28-29H,5,9-13,15-17,20-24,26H2,1-4,6-8H3,(H,34,36)
InChIKeyYJCRTVCXEGWRNF-UHFFFAOYSA-N
MW530.84 g/mol
LogP8.43
Rot. Bonds21

About 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 58516528) has the molecular formula C33H58N2O3 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID58516528
Molecular FormulaC33H58N2O3
Molecular Weight530.84 g/mol
Exact Mass530.44
IUPAC Name2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCOCCN(CCCC(CC)CC)CC(CC)CCCC)c1
InChIInChI=1S/C33H58N2O3/c1-9-13-16-29(12-4)26-35(20-15-17-28(10-2)11-3)21-22-37-23-24-38-32(36)34-33(7,8)31-19-14-18-30(25-31)27(5)6/h14,18-19,25,28-29H,5,9-13,15-17,20-24,26H2,1-4,6-8H3,(H,34,36)
InChIKeyYJCRTVCXEGWRNF-UHFFFAOYSA-N
XLogP8.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 58.43
H-Bond Donors ≤ 51
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 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 58516528) is 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCCOCCN(CCCC(CC)CC)CC(CC)CCCC)c1.
What is the InChIKey of 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is YJCRTVCXEGWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O3/c1-9-13-16-29(12-4)26-35(20-15-17-28(10-2)11-3)21-22-37-23-24-38-32(36)34-33(7,8)31-19-14-18-30(25-31)27(5)6/h14,18-19,25,28-29H,5,9-13,15-17,20-24,26H2,1-4,6-8H3,(H,34,36).
What are the key properties of 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 530.84 g/mol, XLogP of 8.43, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-ethylhexyl(4-ethylhexyl)amino]ethoxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 58516528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).