ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate

C16H24N2O3 — CID 61260963

IUPACethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCNC(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-4-21-16(20)13-7-5-8-14(11-13)18-15(19)9-6-10-17-12(2)3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,18,19)
InChIKeyAMAAQNNAUDPICP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.58
Rot. Bonds8

About ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate

ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate (PubChem CID 61260963) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
PubChem CID61260963
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCNC(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-4-21-16(20)13-7-5-8-14(11-13)18-15(19)9-6-10-17-12(2)3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,18,19)
InChIKeyAMAAQNNAUDPICP-UHFFFAOYSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl 3-acetamidobenzoate
CID 700589
N-[3-(methoxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 54927883
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
CID 63771165
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The IUPAC name of ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate (CID 61260963) is ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCCNC(C)C)c1.
What is the InChIKey of ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The InChIKey is AMAAQNNAUDPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-21-16(20)13-7-5-8-14(11-13)18-15(19)9-6-10-17-12(2)3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,18,19).
What are the key properties of ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate?
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate is sourced from PubChem (CID 61260963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).