N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide

C18H31NO4 — CID 177015476

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide
SMILESC=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1
InChIInChI=1S/C18H31NO4/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15/h13-16,20-21H,2,5-11H2,1,3-4H3
InChIKeyQJJKFJFWKPERRN-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.73
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide

N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide (PubChem CID 177015476) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide
PubChem CID177015476
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide
SMILESC=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1
InChIInChI=1S/C18H31NO4/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15/h13-16,20-21H,2,5-11H2,1,3-4H3
InChIKeyQJJKFJFWKPERRN-UHFFFAOYSA-N
XLogP1.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide
CID 171557267

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide (CID 177015476) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide is C=C1CC(CC)CC(C)(C(=O)N(C)CC2OCCC(O)C2O)C1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide?
The InChIKey is QJJKFJFWKPERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-13-8-12(2)9-18(3,10-13)17(22)19(4)11-15-16(21)14(20)6-7-23-15/h13-16,20-21H,2,5-11H2,1,3-4H3.
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide is sourced from PubChem (CID 177015476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).