2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate

C13H26N2O4 — CID 91749294

IUPAC2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate
SMILESCC(C)COC(=O)NCCCNC(=O)OCC(C)C
InChIInChI=1S/C13H26N2O4/c1-10(2)8-18-12(16)14-6-5-7-15-13(17)19-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17)
InChIKeyABAUDNZDYWBCOE-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.14
Rot. Bonds8

About 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate

2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate (PubChem CID 91749294) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate
PubChem CID91749294
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate
SMILESCC(C)COC(=O)NCCCNC(=O)OCC(C)C
InChIInChI=1S/C13H26N2O4/c1-10(2)8-18-12(16)14-6-5-7-15-13(17)19-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17)
InChIKeyABAUDNZDYWBCOE-UHFFFAOYSA-N
XLogP2.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propamocarb
CID 32490
Propamocarb hydrochloride
CID 15575641
Carbamic acid, N,N'-1,6-hexanediylbis-, C,C'-diethyl ester
CID 76472
Propylene diurethane
CID 295941
Carbamic acid, butyl-, 1,2-ethanediyl ester
CID 44392415
N-[3-(ethoxycarbonylamino)-2,2-dimethylpropyl]carbamic acid ethyl ester
CID 257057
Isobutyl urethane
CID 10884
Carbamic acid, (3-hydroxypropyl)-, ethyl ester, carbamate
CID 21866
Filex
CID 33112
tert-Butyl (3-aminopropyl)carbamate
CID 2735700
1,1-Dimethylethyl N-(3-((3-aminopropyl)amino)propyl)carbamate
CID 2786632
N-(tert-Butoxycarbonyl)-2-methyl-1,3-diaminopropane
CID 44629801

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate (CID 91749294) is 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate is CC(C)COC(=O)NCCCNC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate?
The InChIKey is ABAUDNZDYWBCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-10(2)8-18-12(16)14-6-5-7-15-13(17)19-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17).
What are the key properties of 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate?
2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate has a molecular weight of 274.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-(2-methylpropoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 91749294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).