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

C25H28N2O4 — CID 53110422

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1)C1CC1
InChIInChI=1S/C25H28N2O4/c28-23(18-5-6-18)27-20-9-7-19(8-10-20)25(12-2-1-3-13-25)24(29)26-15-17-4-11-21-22(14-17)31-16-30-21/h4,7-11,14,18H,1-3,5-6,12-13,15-16H2,(H,26,29)(H,27,28)
InChIKeyPPWBGJLSUZXXHO-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.28
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 53110422) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
PubChem CID53110422
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1)C1CC1
InChIInChI=1S/C25H28N2O4/c28-23(18-5-6-18)27-20-9-7-19(8-10-20)25(12-2-1-3-13-25)24(29)26-15-17-4-11-21-22(14-17)31-16-30-21/h4,7-11,14,18H,1-3,5-6,12-13,15-16H2,(H,26,29)(H,27,28)
InChIKeyPPWBGJLSUZXXHO-UHFFFAOYSA-N
XLogP4.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.28
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-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide (CID 53110422) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(C2(C(=O)NCc3ccc4c(c3)OCO4)CCCCC2)cc1)C1CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide?
The InChIKey is PPWBGJLSUZXXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(18-5-6-18)27-20-9-7-19(8-10-20)25(12-2-1-3-13-25)24(29)26-15-17-4-11-21-22(14-17)31-16-30-21/h4,7-11,14,18H,1-3,5-6,12-13,15-16H2,(H,26,29)(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 4.28, 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-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 53110422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).