methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate

C14H18N2O5 — CID 113061991

IUPACmethyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
SMILESCOC(=O)NCCN(C(C)=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-10(17)16(8-7-15-14(19)21-3)12-6-4-5-11(9-12)13(18)20-2/h4-6,9H,7-8H2,1-3H3,(H,15,19)
InChIKeyYEXOHXRTCIQTHP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.18
Rot. Bonds5

About methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate

methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate (PubChem CID 113061991) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
PubChem CID113061991
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
SMILESCOC(=O)NCCN(C(C)=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-10(17)16(8-7-15-14(19)21-3)12-6-4-5-11(9-12)13(18)20-2/h4-6,9H,7-8H2,1-3H3,(H,15,19)
InChIKeyYEXOHXRTCIQTHP-UHFFFAOYSA-N
XLogP1.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]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

methyl N-[2-(N-acetyl-3-methylanilino)ethyl]carbamate
CID 113057469
methyl 3-[acetyl-[2-[(4-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061960
methyl 3-[acetyl-[2-[(2-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113061955
methyl 3-[acetyl-[2-[(2-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061958
methyl 3-[acetyl-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061971
methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
CID 113063574
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060022
N-[2-(N,3-diacetylanilino)ethyl]-2,2-dimethylpropanamide
CID 113061547
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
N-[2-(N,3-diacetylanilino)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113061572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate (CID 113061991) is methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate is COC(=O)NCCN(C(C)=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate?
The InChIKey is YEXOHXRTCIQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(17)16(8-7-15-14(19)21-3)12-6-4-5-11(9-12)13(18)20-2/h4-6,9H,7-8H2,1-3H3,(H,15,19).
What are the key properties of methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate?
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate has a molecular weight of 294.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113061991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).