ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate

C18H37N3O5 — CID 143754928

IUPACethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate
SMILESCC.CCC.CCCOC(=O)NCc1cn(CCOCCOC=O)cn1.[H][H]
InChIInChI=1S/C13H21N3O5.C3H8.C2H6.H2/c1-2-4-21-13(18)14-8-12-9-16(10-15-12)3-5-19-6-7-20-11-17;1-3-2;1-2;/h9-11H,2-8H2,1H3,(H,14,18);3H2,1-2H3;1-2H3;1H
InChIKeySNSLDCBDAXBPNL-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.40
Rot. Bonds11

About ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate

ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate (PubChem CID 143754928) has the molecular formula C18H37N3O5 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate.

Molecular Properties

Compound Nameethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate
PubChem CID143754928
Molecular FormulaC18H37N3O5
Molecular Weight375.51 g/mol
Exact Mass375.27
IUPAC Nameethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate
SMILESCC.CCC.CCCOC(=O)NCc1cn(CCOCCOC=O)cn1.[H][H]
InChIInChI=1S/C13H21N3O5.C3H8.C2H6.H2/c1-2-4-21-13(18)14-8-12-9-16(10-15-12)3-5-19-6-7-20-11-17;1-3-2;1-2;/h9-11H,2-8H2,1H3,(H,14,18);3H2,1-2H3;1-2H3;1H
InChIKeySNSLDCBDAXBPNL-UHFFFAOYSA-N
XLogP3.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-((1-methyl-1H-imidazol-4-yl)methyl)carbamate
CID 165859620
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934068
2-(2-Aminoethoxy)ethyl 4-[[bis(2-ethylsulfanylethyl)amino]methyl]imidazole-1-carboxylate
CID 155934069
prop-2-enyl N-[[1-(methylaminomethyl)imidazol-4-yl]methyl]carbamate
CID 57095527
[3-(2-Methoxyethyl)imidazol-4-yl]methylcarbamic acid
CID 124099747
3-[(1-Methylimidazol-4-yl)methyl]-1,3-oxazolidin-2-one
CID 137453684
tert-butyl N-(2-chloroethyl)-N-[[1-(2-methyl-2-propoxypropyl)imidazol-4-yl]methyl]carbamate
CID 141602651
tert-butyl N-[(1-methylimidazol-4-yl)methyl]carbamate
CID 156683528
Tert-butyl 2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazole-1-carboxylate
CID 156683684
Tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 156683702
Tert-butyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate;carbon dioxide
CID 159706885
tert-butyl N-[(1-methylimidazol-4-yl)methyl]carbamate;carbon dioxide
CID 161821196

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate?
The IUPAC name of ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate (CID 143754928) is ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate.
What is the SMILES notation for ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate?
The canonical SMILES for ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate is CC.CCC.CCCOC(=O)NCc1cn(CCOCCOC=O)cn1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate?
The InChIKey is SNSLDCBDAXBPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5.C3H8.C2H6.H2/c1-2-4-21-13(18)14-8-12-9-16(10-15-12)3-5-19-6-7-20-11-17;1-3-2;1-2;/h9-11H,2-8H2,1H3,(H,14,18);3H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate?
ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate has a molecular weight of 375.51 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;propane;2-[2-[4-[(propoxycarbonylamino)methyl]imidazol-1-yl]ethoxy]ethyl formate is sourced from PubChem (CID 143754928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).