N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen

C31H35NO4 — CID 160924012

IUPACN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
SMILESCCC(C)C(=O)NCc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H]
InChIInChI=1S/C31H33NO4.H2/c1-4-20(2)30(34)32-18-22-7-9-24(10-8-22)26-15-23(6-5-21(26)3)16-29(33)31(13-14-31)25-11-12-27-28(17-25)36-19-35-27;/h5-12,15,17,20H,4,13-14,16,18-19H2,1-3H3,(H,32,34);1H
InChIKeySSKFYGMRSNKBJE-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.14
Rot. Bonds9

About N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen (PubChem CID 160924012) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
PubChem CID160924012
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
SMILESCCC(C)C(=O)NCc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H]
InChIInChI=1S/C31H33NO4.H2/c1-4-20(2)30(34)32-18-22-7-9-24(10-8-22)26-15-23(6-5-21(26)3)16-29(33)31(13-14-31)25-11-12-27-28(17-25)36-19-35-27;/h5-12,15,17,20H,4,13-14,16,18-19H2,1-3H3,(H,32,34);1H
InChIKeySSKFYGMRSNKBJE-UHFFFAOYSA-N
XLogP6.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158764288
molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate
CID 159873591
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
CID 161039614
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-propan-2-ylbenzamide
CID 123363513
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 123731685
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide;molecular hydrogen
CID 160681157
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 159324949
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-ethyl-N-methylbenzamide;methane
CID 159844371
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
(2R)-2-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylamino]-3-hydroxypropanoic acid;molecular hydrogen
CID 162009427
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen?
The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen (CID 160924012) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen.
What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen?
The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen is CCC(C)C(=O)NCc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H].
What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen?
The InChIKey is SSKFYGMRSNKBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4.H2/c1-4-20(2)30(34)32-18-22-7-9-24(10-8-22)26-15-23(6-5-21(26)3)16-29(33)31(13-14-31)25-11-12-27-28(17-25)36-19-35-27;/h5-12,15,17,20H,4,13-14,16,18-19H2,1-3H3,(H,32,34);1H.
What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen?
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen has a molecular weight of 485.62 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen is sourced from PubChem (CID 160924012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).