butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate

C18H25N3O2 — CID 101065054

IUPACbutyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate
SMILESCCCCOC(=O)N[C@H](c1cnc2ccccc2n1)[C@@H](C)CC
InChIInChI=1S/C18H25N3O2/c1-4-6-11-23-18(22)21-17(13(3)5-2)16-12-19-14-9-7-8-10-15(14)20-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyZXNRSAIHWNNPON-GUYCJALGSA-N
MW315.42 g/mol
LogP4.24
Rot. Bonds7

About butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate

butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate (PubChem CID 101065054) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate
PubChem CID101065054
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namebutyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate
SMILESCCCCOC(=O)N[C@H](c1cnc2ccccc2n1)[C@@H](C)CC
InChIInChI=1S/C18H25N3O2/c1-4-6-11-23-18(22)21-17(13(3)5-2)16-12-19-14-9-7-8-10-15(14)20-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyZXNRSAIHWNNPON-GUYCJALGSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate?
The IUPAC name of butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate (CID 101065054) is butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate.
What is the SMILES notation for butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate?
The canonical SMILES for butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate is CCCCOC(=O)N[C@H](c1cnc2ccccc2n1)[C@@H](C)CC.
What is the InChIKey of butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate?
The InChIKey is ZXNRSAIHWNNPON-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-6-11-23-18(22)21-17(13(3)5-2)16-12-19-14-9-7-8-10-15(14)20-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate?
butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S,2S)-2-methyl-1-quinoxalin-2-ylbutyl]carbamate is sourced from PubChem (CID 101065054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).