N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine

C21H34N2O2 — CID 57280513

IUPACN-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine
SMILESC=CCC(C=C(NOCC)c1ccccc1)COCCCNC(C)C
InChIInChI=1S/C21H34N2O2/c1-5-11-19(17-24-15-10-14-22-18(3)4)16-21(23-25-6-2)20-12-8-7-9-13-20/h5,7-9,12-13,16,18-19,22-23H,1,6,10-11,14-15,17H2,2-4H3
InChIKeyPGJHCYKWWWPARC-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.17
Rot. Bonds14

About N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine

N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine (PubChem CID 57280513) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine
PubChem CID57280513
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC NameN-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine
SMILESC=CCC(C=C(NOCC)c1ccccc1)COCCCNC(C)C
InChIInChI=1S/C21H34N2O2/c1-5-11-19(17-24-15-10-14-22-18(3)4)16-21(23-25-6-2)20-12-8-7-9-13-20/h5,7-9,12-13,16,18-19,22-23H,1,6,10-11,14-15,17H2,2-4H3
InChIKeyPGJHCYKWWWPARC-UHFFFAOYSA-N
XLogP4.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine?
The IUPAC name of N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine (CID 57280513) is N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine.
What is the SMILES notation for N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine?
The canonical SMILES for N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine is C=CCC(C=C(NOCC)c1ccccc1)COCCCNC(C)C.
What is the InChIKey of N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine?
The InChIKey is PGJHCYKWWWPARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-5-11-19(17-24-15-10-14-22-18(3)4)16-21(23-25-6-2)20-12-8-7-9-13-20/h5,7-9,12-13,16,18-19,22-23H,1,6,10-11,14-15,17H2,2-4H3.
What are the key properties of N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine?
N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine has a molecular weight of 346.52 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-phenyl-3-[3-(propan-2-ylamino)propoxymethyl]hexa-1,5-dien-1-amine is sourced from PubChem (CID 57280513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).