N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide

C25H30N2O4 — CID 53110445

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(28)27-20-9-7-19(8-10-20)25(12-4-3-5-13-25)24(29)26-15-18-6-11-21-22(14-18)31-16-30-21/h6-11,14,17H,3-5,12-13,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPKIWZGJAFNBIKB-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 53110445) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide
PubChem CID53110445
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C25H30N2O4/c1-17(2)23(28)27-20-9-7-19(8-10-20)25(12-4-3-5-13-25)24(29)26-15-18-6-11-21-22(14-18)31-16-30-21/h6-11,14,17H,3-5,12-13,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPKIWZGJAFNBIKB-UHFFFAOYSA-N
XLogP4.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide (CID 53110445) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide is CC(C)C(=O)Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide?
The InChIKey is PKIWZGJAFNBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)23(28)27-20-9-7-19(8-10-20)25(12-4-3-5-13-25)24(29)26-15-18-6-11-21-22(14-18)31-16-30-21/h6-11,14,17H,3-5,12-13,15-16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-methylpropanoylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 53110445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).