prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate

C14H18N2O4 — CID 82350189

IUPACprop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)CCN)c(OC)c1
InChIInChI=1S/C14H18N2O4/c1-3-8-20-14(18)10-4-5-11(12(9-10)19-2)16-13(17)6-7-15/h3-5,9H,1,6-8,15H2,2H3,(H,16,17)
InChIKeyYOBAOBOPFJTVHR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.33
Rot. Bonds7

About prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate

prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate (PubChem CID 82350189) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
PubChem CID82350189
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameprop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)CCN)c(OC)c1
InChIInChI=1S/C14H18N2O4/c1-3-8-20-14(18)10-4-5-11(12(9-10)19-2)16-13(17)6-7-15/h3-5,9H,1,6-8,15H2,2H3,(H,16,17)
InChIKeyYOBAOBOPFJTVHR-UHFFFAOYSA-N
XLogP1.33
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
CID 82350176
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 168521522
N-(2,4-dimethoxyphenyl)-3-(prop-2-enylamino)propanamide
CID 109012115
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
CID 166390559
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441341
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate?
The IUPAC name of prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate (CID 82350189) is prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate.
What is the SMILES notation for prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate?
The canonical SMILES for prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate is C=CCOC(=O)c1ccc(NC(=O)CCN)c(OC)c1.
What is the InChIKey of prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate?
The InChIKey is YOBAOBOPFJTVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-8-20-14(18)10-4-5-11(12(9-10)19-2)16-13(17)6-7-15/h3-5,9H,1,6-8,15H2,2H3,(H,16,17).
What are the key properties of prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate?
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate has a molecular weight of 278.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate is sourced from PubChem (CID 82350189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).