N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride

C18H27ClN2O2 — CID 68804530

IUPACN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride
SMILESCC(=O)N(C)c1ccc(OCCCCN2C[C@H]3C[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14(21)19(2)17-5-7-18(8-6-17)22-10-4-3-9-20-12-15-11-16(15)13-20;/h5-8,15-16H,3-4,9-13H2,1-2H3;1H/t15-,16+;
InChIKeyYELGTMCTEPYQRT-FAESNJTISA-N
MW338.88 g/mol
LogP3.20
Rot. Bonds7

About N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride

N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride (PubChem CID 68804530) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride
PubChem CID68804530
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC NameN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride
SMILESCC(=O)N(C)c1ccc(OCCCCN2C[C@H]3C[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14(21)19(2)17-5-7-18(8-6-17)22-10-4-3-9-20-12-15-11-16(15)13-20;/h5-8,15-16H,3-4,9-13H2,1-2H3;1H/t15-,16+;
InChIKeyYELGTMCTEPYQRT-FAESNJTISA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride?
The IUPAC name of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride (CID 68804530) is N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride is CC(=O)N(C)c1ccc(OCCCCN2C[C@H]3C[C@H]3C2)cc1.Cl.
What is the InChIKey of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride?
The InChIKey is YELGTMCTEPYQRT-FAESNJTISA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-14(21)19(2)17-5-7-18(8-6-17)22-10-4-3-9-20-12-15-11-16(15)13-20;/h5-8,15-16H,3-4,9-13H2,1-2H3;1H/t15-,16+;.
What are the key properties of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride?
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 68804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).