2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen

C39H56N2O2 — CID 156747357

IUPAC2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen
SMILESCC(C)Cc1cccc(C#CCNC(=O)C(C)C)c1.CCC(C)Cc1ccc(-c2cccc(CNC(=O)C(C)C)c2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H29NO.C17H23NO.2H2/c1-5-17(4)13-18-9-11-20(12-10-18)21-8-6-7-19(14-21)15-23-22(24)16(2)3;1-13(2)11-16-8-5-7-15(12-16)9-6-10-18-17(19)14(3)4;;/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,24);5,7-8,12-14H,10-11H2,1-4H3,(H,18,19);2*1H
InChIKeyVGDYPVLUGNYOCE-UHFFFAOYSA-N
MW584.89 g/mol
LogP8.72
Rot. Bonds11

About 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen

2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen (PubChem CID 156747357) has the molecular formula C39H56N2O2 and a molecular weight of 584.89 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen
PubChem CID156747357
Molecular FormulaC39H56N2O2
Molecular Weight584.89 g/mol
Exact Mass584.43
IUPAC Name2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen
SMILESCC(C)Cc1cccc(C#CCNC(=O)C(C)C)c1.CCC(C)Cc1ccc(-c2cccc(CNC(=O)C(C)C)c2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H29NO.C17H23NO.2H2/c1-5-17(4)13-18-9-11-20(12-10-18)21-8-6-7-19(14-21)15-23-22(24)16(2)3;1-13(2)11-16-8-5-7-15(12-16)9-6-10-18-17(19)14(3)4;;/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,24);5,7-8,12-14H,10-11H2,1-4H3,(H,18,19);2*1H
InChIKeyVGDYPVLUGNYOCE-UHFFFAOYSA-N
XLogP8.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[4-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen
CID 153371003
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
2-methyl-3-[3-[(2-methylpropanoylamino)methyl]phenyl]-N-phenylpropanamide
CID 154984717
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
N-benzyl-2-methylpropanamide;methane
CID 160760567
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
3-(2-methylbutyl)benzonitrile
CID 56618618
4-[3-methyl-4-[3-[4-(3-methylbutyl)phenyl]phenyl]butyl]phenol
CID 135182549
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen?
The IUPAC name of 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen (CID 156747357) is 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen.
What is the SMILES notation for 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen?
The canonical SMILES for 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen is CC(C)Cc1cccc(C#CCNC(=O)C(C)C)c1.CCC(C)Cc1ccc(-c2cccc(CNC(=O)C(C)C)c2)cc1.[H][H].[H][H].
What is the InChIKey of 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen?
The InChIKey is VGDYPVLUGNYOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO.C17H23NO.2H2/c1-5-17(4)13-18-9-11-20(12-10-18)21-8-6-7-19(14-21)15-23-22(24)16(2)3;1-13(2)11-16-8-5-7-15(12-16)9-6-10-18-17(19)14(3)4;;/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,23,24);5,7-8,12-14H,10-11H2,1-4H3,(H,18,19);2*1H.
What are the key properties of 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen?
2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen has a molecular weight of 584.89 g/mol, XLogP of 8.72, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[4-(2-methylbutyl)phenyl]phenyl]methyl]propanamide;2-methyl-N-[3-[3-(2-methylpropyl)phenyl]prop-2-ynyl]propanamide;molecular hydrogen is sourced from PubChem (CID 156747357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).