1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

C19H29ClN2O3 — CID 17212068

IUPAC1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESC=CCOc1ccc(CNCCCN2CCCC2=O)cc1OCC.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-3-13-24-17-9-8-16(14-18(17)23-4-2)15-20-10-6-12-21-11-5-7-19(21)22;/h3,8-9,14,20H,1,4-7,10-13,15H2,2H3;1H
InChIKeyNGCXMZQPJINMKP-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.17
Rot. Bonds11

About 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (PubChem CID 17212068) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
PubChem CID17212068
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESC=CCOc1ccc(CNCCCN2CCCC2=O)cc1OCC.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-3-13-24-17-9-8-16(14-18(17)23-4-2)15-20-10-6-12-21-11-5-7-19(21)22;/h3,8-9,14,20H,1,4-7,10-13,15H2,2H3;1H
InChIKeyNGCXMZQPJINMKP-UHFFFAOYSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.17
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'}

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Related Compounds

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
1-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212147
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 4715809

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (CID 17212068) is 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is C=CCOc1ccc(CNCCCN2CCCC2=O)cc1OCC.Cl.
What is the InChIKey of 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is NGCXMZQPJINMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-3-13-24-17-9-8-16(14-18(17)23-4-2)15-20-10-6-12-21-11-5-7-19(21)22;/h3,8-9,14,20H,1,4-7,10-13,15H2,2H3;1H.
What are the key properties of 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 17212068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).