butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate

C23H30N2O4 — CID 101384340

IUPACbutyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
SMILESCCCCOC(=O)c1cc(Cc2ccc(N)c(C(=O)OCCCC)c2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-3-5-11-28-22(26)18-14-16(7-9-20(18)24)13-17-8-10-21(25)19(15-17)23(27)29-12-6-4-2/h7-10,14-15H,3-6,11-13,24-25H2,1-2H3
InChIKeyRUSANTHHRDTXAD-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.36
Rot. Bonds10

About butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate

butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate (PubChem CID 101384340) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate.

Molecular Properties

Compound Namebutyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
PubChem CID101384340
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebutyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
SMILESCCCCOC(=O)c1cc(Cc2ccc(N)c(C(=O)OCCCC)c2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-3-5-11-28-22(26)18-14-16(7-9-20(18)24)13-17-8-10-21(25)19(15-17)23(27)29-12-6-4-2/h7-10,14-15H,3-6,11-13,24-25H2,1-2H3
InChIKeyRUSANTHHRDTXAD-UHFFFAOYSA-N
XLogP4.36
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

decyl 2-amino-5-methylbenzoate
CID 65455832
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexyl 2-amino-5-fluorobenzoate
CID 63447240
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate
CID 115326295
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
propyl 2-amino-5-methoxybenzoate
CID 60837149
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dodecyl 2-aminobenzoate
CID 5095316
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate?
The IUPAC name of butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate (CID 101384340) is butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate.
What is the SMILES notation for butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate?
The canonical SMILES for butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate is CCCCOC(=O)c1cc(Cc2ccc(N)c(C(=O)OCCCC)c2)ccc1N.
What is the InChIKey of butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate?
The InChIKey is RUSANTHHRDTXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-5-11-28-22(26)18-14-16(7-9-20(18)24)13-17-8-10-21(25)19(15-17)23(27)29-12-6-4-2/h7-10,14-15H,3-6,11-13,24-25H2,1-2H3.
What are the key properties of butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate?
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate has a molecular weight of 398.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate is sourced from PubChem (CID 101384340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).