ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate

C26H36N4O4 — CID 160671023

IUPACethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCCC2)c(N)c1
InChIInChI=1S/C14H20N2O2.C12H16N2O2/c1-2-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-4-6-11;1-2-16-12(15)8-3-6-11(10(13)7-8)14-9-4-5-9/h7-9,11,16H,2-6,15H2,1H3;3,6-7,9,14H,2,4-5,13H2,1H3
InChIKeyRMXWGWLQGCLETJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.82
Rot. Bonds8

About ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate

ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate (PubChem CID 160671023) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
PubChem CID160671023
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nameethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCCC2)c(N)c1
InChIInChI=1S/C14H20N2O2.C12H16N2O2/c1-2-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-4-6-11;1-2-16-12(15)8-3-6-11(10(13)7-8)14-9-4-5-9/h7-9,11,16H,2-6,15H2,1H3;3,6-7,9,14H,2,4-5,13H2,1H3
InChIKeyRMXWGWLQGCLETJ-UHFFFAOYSA-N
XLogP4.82
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)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

ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 64667451
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate (CID 160671023) is ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate is CCOC(=O)c1ccc(NC2CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate?
The InChIKey is RMXWGWLQGCLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C12H16N2O2/c1-2-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-4-6-11;1-2-16-12(15)8-3-6-11(10(13)7-8)14-9-4-5-9/h7-9,11,16H,2-6,15H2,1H3;3,6-7,9,14H,2,4-5,13H2,1H3.
What are the key properties of ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate?
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate has a molecular weight of 468.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate is sourced from PubChem (CID 160671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).