[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate

C18H27NO3 — CID 10662370

IUPAC[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate
SMILESC=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C
InChIInChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3
InChIKeyTYOWLIKQVJJCEX-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.50
Rot. Bonds10

About [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate

[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate (PubChem CID 10662370) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate.

Molecular Properties

Compound Name[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate
PubChem CID10662370
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate
SMILESC=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C
InChIInChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3
InChIKeyTYOWLIKQVJJCEX-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate?
The IUPAC name of [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate (CID 10662370) is [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate.
What is the SMILES notation for [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate?
The canonical SMILES for [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate is C=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C.
What is the InChIKey of [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate?
The InChIKey is TYOWLIKQVJJCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3.
What are the key properties of [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate?
[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl] propanoate is sourced from PubChem (CID 10662370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).