1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride

C21H32ClNO2 — CID 90388689

IUPAC1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
SMILESC=CCN(CC=C)C(C)OC(=O)C(C)c1ccc(CC(C)C)cc1.Cl
InChIInChI=1S/C21H31NO2.ClH/c1-7-13-22(14-8-2)18(6)24-21(23)17(5)20-11-9-19(10-12-20)15-16(3)4;/h7-12,16-18H,1-2,13-15H2,3-6H3;1H
InChIKeyYARWJRLDRJNSCS-UHFFFAOYSA-N
MW365.95 g/mol
LogP4.97
Rot. Bonds10

About 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride

1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride (PubChem CID 90388689) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
PubChem CID90388689
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
SMILESC=CCN(CC=C)C(C)OC(=O)C(C)c1ccc(CC(C)C)cc1.Cl
InChIInChI=1S/C21H31NO2.ClH/c1-7-13-22(14-8-2)18(6)24-21(23)17(5)20-11-9-19(10-12-20)15-16(3)4;/h7-12,16-18H,1-2,13-15H2,3-6H3;1H
InChIKeyYARWJRLDRJNSCS-UHFFFAOYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 68518138
1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563144
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364

Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The IUPAC name of 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride (CID 90388689) is 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride is C=CCN(CC=C)C(C)OC(=O)C(C)c1ccc(CC(C)C)cc1.Cl.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
The InChIKey is YARWJRLDRJNSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2.ClH/c1-7-13-22(14-8-2)18(6)24-21(23)17(5)20-11-9-19(10-12-20)15-16(3)4;/h7-12,16-18H,1-2,13-15H2,3-6H3;1H.
What are the key properties of 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride?
1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride has a molecular weight of 365.95 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 90388689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).