ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate

C16H24N2O2 — CID 82795801

IUPACethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC(CC)CC2CC2)c1
InChIInChI=1S/C16H24N2O2/c1-3-13(9-11-5-6-11)18-15-10-12(7-8-14(15)17)16(19)20-4-2/h7-8,10-11,13,18H,3-6,9,17H2,1-2H3
InChIKeyHNTGIGAVJNFKKO-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds7

About ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate

ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate (PubChem CID 82795801) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
PubChem CID82795801
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(N)c(NC(CC)CC2CC2)c1
InChIInChI=1S/C16H24N2O2/c1-3-13(9-11-5-6-11)18-15-10-12(7-8-14(15)17)16(19)20-4-2/h7-8,10-11,13,18H,3-6,9,17H2,1-2H3
InChIKeyHNTGIGAVJNFKKO-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(1-cyclopropylbutan-2-ylamino)-N,N-dimethylbenzamide
CID 63994246
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(1-ethoxypropan-2-ylamino)benzoate
CID 82785251
2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 63994008
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 3-amino-4-(octan-4-ylamino)benzoate
CID 106028442
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 82796182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate (CID 82795801) is ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate is CCOC(=O)c1ccc(N)c(NC(CC)CC2CC2)c1.
What is the InChIKey of ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate?
The InChIKey is HNTGIGAVJNFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-13(9-11-5-6-11)18-15-10-12(7-8-14(15)17)16(19)20-4-2/h7-8,10-11,13,18H,3-6,9,17H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate?
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate is sourced from PubChem (CID 82795801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).