methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate

C19H28N2O2 — CID 163658785

IUPACmethyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate
SMILESC=CCN(CC=C)CCc1ccccc1CNCCC(=O)OC
InChIInChI=1S/C19H28N2O2/c1-4-13-21(14-5-2)15-11-17-8-6-7-9-18(17)16-20-12-10-19(22)23-3/h4-9,20H,1-2,10-16H2,3H3
InChIKeyISOWBQSZWOETCT-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.56
Rot. Bonds12

About methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate

methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate (PubChem CID 163658785) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate
PubChem CID163658785
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Namemethyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate
SMILESC=CCN(CC=C)CCc1ccccc1CNCCC(=O)OC
InChIInChI=1S/C19H28N2O2/c1-4-13-21(14-5-2)15-11-17-8-6-7-9-18(17)16-20-12-10-19(22)23-3/h4-9,20H,1-2,10-16H2,3H3
InChIKeyISOWBQSZWOETCT-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.56
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

methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
N-[[2-(ethylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340228
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
N,N-dimethyl-3-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54935293
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
N-[[2-[[bis(prop-2-enyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 62439717
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[(2-ethylphenyl)methylamino]acetate
CID 62390681
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate (CID 163658785) is methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate is C=CCN(CC=C)CCc1ccccc1CNCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate?
The InChIKey is ISOWBQSZWOETCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-4-13-21(14-5-2)15-11-17-8-6-7-9-18(17)16-20-12-10-19(22)23-3/h4-9,20H,1-2,10-16H2,3H3.
What are the key properties of methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate?
methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate has a molecular weight of 316.45 g/mol, XLogP of 2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 163658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).