[3-(butoxycarbonylamino)phenyl] N-methylcarbamate

C13H18N2O4 — CID 134105211

IUPAC[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
SMILESCCCCOC(=O)Nc1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H18N2O4/c1-3-4-8-18-13(17)15-10-6-5-7-11(9-10)19-12(16)14-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyAQJBKJOGDZKKKB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.75
Rot. Bonds5

About [3-(butoxycarbonylamino)phenyl] N-methylcarbamate

[3-(butoxycarbonylamino)phenyl] N-methylcarbamate (PubChem CID 134105211) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [3-(butoxycarbonylamino)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
PubChem CID134105211
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
SMILESCCCCOC(=O)Nc1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H18N2O4/c1-3-4-8-18-13(17)15-10-6-5-7-11(9-10)19-12(16)14-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyAQJBKJOGDZKKKB-UHFFFAOYSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(butoxycarbonylamino)phenyl] N-methylcarbamate 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

[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
[3-(propoxycarbonylamino)phenyl] carbonochloridate
CID 71444163
3-(butoxycarbonylamino)benzoic acid
CID 70253445
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
CID 139811440
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
CID 6070588
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of [3-(butoxycarbonylamino)phenyl] N-methylcarbamate?
The IUPAC name of [3-(butoxycarbonylamino)phenyl] N-methylcarbamate (CID 134105211) is [3-(butoxycarbonylamino)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(butoxycarbonylamino)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(butoxycarbonylamino)phenyl] N-methylcarbamate is CCCCOC(=O)Nc1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-(butoxycarbonylamino)phenyl] N-methylcarbamate?
The InChIKey is AQJBKJOGDZKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-8-18-13(17)15-10-6-5-7-11(9-10)19-12(16)14-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of [3-(butoxycarbonylamino)phenyl] N-methylcarbamate?
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate has a molecular weight of 266.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butoxycarbonylamino)phenyl] N-methylcarbamate is sourced from PubChem (CID 134105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).