ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate

C15H22N2O4 — CID 82350176

IUPACethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC)ccc1NC(=O)CCN
InChIInChI=1S/C15H22N2O4/c1-3-9-21-13-10-11(15(19)20-4-2)5-6-12(13)17-14(18)7-8-16/h5-6,10H,3-4,7-9,16H2,1-2H3,(H,17,18)
InChIKeyXDGGHVNMSQDJDA-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.94
Rot. Bonds8

About ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate

ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate (PubChem CID 82350176) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
PubChem CID82350176
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC)ccc1NC(=O)CCN
InChIInChI=1S/C15H22N2O4/c1-3-9-21-13-10-11(15(19)20-4-2)5-6-12(13)17-14(18)7-8-16/h5-6,10H,3-4,7-9,16H2,1-2H3,(H,17,18)
InChIKeyXDGGHVNMSQDJDA-UHFFFAOYSA-N
XLogP1.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
3-amino-N-(2-propoxyphenyl)propanamide;hydrochloride
CID 119268305
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
CID 82350189
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate?
The IUPAC name of ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate (CID 82350176) is ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate.
What is the SMILES notation for ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate?
The canonical SMILES for ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate is CCCOc1cc(C(=O)OCC)ccc1NC(=O)CCN.
What is the InChIKey of ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate?
The InChIKey is XDGGHVNMSQDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-9-21-13-10-11(15(19)20-4-2)5-6-12(13)17-14(18)7-8-16/h5-6,10H,3-4,7-9,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate?
ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate is sourced from PubChem (CID 82350176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).