2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide

C20H31NO6 — CID 21364589

IUPAC2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide
SMILESCOCOc1ccc(OCOC)c(C2CCCCCC2C(=O)N(C)OC)c1
InChIInChI=1S/C20H31NO6/c1-21(25-4)20(22)17-9-7-5-6-8-16(17)18-12-15(26-13-23-2)10-11-19(18)27-14-24-3/h10-12,16-17H,5-9,13-14H2,1-4H3
InChIKeyBWLLMVQDTGBVQG-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.34
Rot. Bonds9

About 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide

2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide (PubChem CID 21364589) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide
PubChem CID21364589
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide
SMILESCOCOc1ccc(OCOC)c(C2CCCCCC2C(=O)N(C)OC)c1
InChIInChI=1S/C20H31NO6/c1-21(25-4)20(22)17-9-7-5-6-8-16(17)18-12-15(26-13-23-2)10-11-19(18)27-14-24-3/h10-12,16-17H,5-9,13-14H2,1-4H3
InChIKeyBWLLMVQDTGBVQG-UHFFFAOYSA-N
XLogP3.34
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide?
The IUPAC name of 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide (CID 21364589) is 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide.
What is the SMILES notation for 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide?
The canonical SMILES for 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide is COCOc1ccc(OCOC)c(C2CCCCCC2C(=O)N(C)OC)c1.
What is the InChIKey of 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide?
The InChIKey is BWLLMVQDTGBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-21(25-4)20(22)17-9-7-5-6-8-16(17)18-12-15(26-13-23-2)10-11-19(18)27-14-24-3/h10-12,16-17H,5-9,13-14H2,1-4H3.
What are the key properties of 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide?
2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(methoxymethoxy)phenyl]-N-methoxy-N-methylcycloheptane-1-carboxamide is sourced from PubChem (CID 21364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).