methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate

C9H20N2O4 — CID 139628519

IUPACmethyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCC(NC(=O)OC)N(CCO)CCO
InChIInChI=1S/C9H20N2O4/c1-3-8(10-9(14)15-2)11(4-6-12)5-7-13/h8,12-13H,3-7H2,1-2H3,(H,10,14)
InChIKeyQKAMEBFROWOEAM-UHFFFAOYSA-N
MW220.27 g/mol
LogP-0.63
Rot. Bonds7

About methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate

methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate (PubChem CID 139628519) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate
PubChem CID139628519
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Namemethyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCC(NC(=O)OC)N(CCO)CCO
InChIInChI=1S/C9H20N2O4/c1-3-8(10-9(14)15-2)11(4-6-12)5-7-13/h8,12-13H,3-7H2,1-2H3,(H,10,14)
InChIKeyQKAMEBFROWOEAM-UHFFFAOYSA-N
XLogP-0.63
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The IUPAC name of methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate (CID 139628519) is methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate.
What is the SMILES notation for methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The canonical SMILES for methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate is CCC(NC(=O)OC)N(CCO)CCO.
What is the InChIKey of methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The InChIKey is QKAMEBFROWOEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4/c1-3-8(10-9(14)15-2)11(4-6-12)5-7-13/h8,12-13H,3-7H2,1-2H3,(H,10,14).
What are the key properties of methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate?
methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate has a molecular weight of 220.27 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[bis(2-hydroxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 139628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).