methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride

C14H21ClN2O3 — CID 120873897

IUPACmethyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-10(15)8-13(17)16-7-6-11-4-3-5-12(9-11)14(18)19-2;/h3-5,9-10H,6-8,15H2,1-2H3,(H,16,17);1H
InChIKeyIOQARGSAHHFDOK-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.29
Rot. Bonds6

About methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride

methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride (PubChem CID 120873897) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
PubChem CID120873897
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CCNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-10(15)8-13(17)16-7-6-11-4-3-5-12(9-11)14(18)19-2;/h3-5,9-10H,6-8,15H2,1-2H3,(H,16,17);1H
InChIKeyIOQARGSAHHFDOK-UHFFFAOYSA-N
XLogP1.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175662966
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
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3-[2-(4-aminopentanoylamino)ethyl]-N,N-dimethylbenzamide;hydrochloride
CID 120563368
methyl 3-(2-aminoethyl)benzoate
CID 10511548
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366
methyl 3-propylbenzoate
CID 12861009
3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
CID 119709695
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride (CID 120873897) is methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride is COC(=O)c1cccc(CCNC(=O)CC(C)N)c1.Cl.
What is the InChIKey of methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride?
The InChIKey is IOQARGSAHHFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-10(15)8-13(17)16-7-6-11-4-3-5-12(9-11)14(18)19-2;/h3-5,9-10H,6-8,15H2,1-2H3,(H,16,17);1H.
What are the key properties of methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride?
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride is sourced from PubChem (CID 120873897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).