3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane

C32H52N2O2 — CID 142139143

IUPAC3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane
SMILESCC.CCCC(=O)c1cccc(CN(CC)Cc2cccc(C(N)=O)c2)c1.CCCCCCCCC
InChIInChI=1S/C21H26N2O2.C9H20.C2H6/c1-3-7-20(24)18-10-5-8-16(12-18)14-23(4-2)15-17-9-6-11-19(13-17)21(22)25;1-3-5-7-9-8-6-4-2;1-2/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H2,22,25);3-9H2,1-2H3;1-2H3
InChIKeyYZGHOHZDISWQPC-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.57
Rot. Bonds15

About 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane

3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane (PubChem CID 142139143) has the molecular formula C32H52N2O2 and a molecular weight of 496.78 g/mol. Its IUPAC name is 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane.

Molecular Properties

Compound Name3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane
PubChem CID142139143
Molecular FormulaC32H52N2O2
Molecular Weight496.78 g/mol
Exact Mass496.40
IUPAC Name3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane
SMILESCC.CCCC(=O)c1cccc(CN(CC)Cc2cccc(C(N)=O)c2)c1.CCCCCCCCC
InChIInChI=1S/C21H26N2O2.C9H20.C2H6/c1-3-7-20(24)18-10-5-8-16(12-18)14-23(4-2)15-17-9-6-11-19(13-17)21(22)25;1-3-5-7-9-8-6-4-2;1-2/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H2,22,25);3-9H2,1-2H3;1-2H3
InChIKeyYZGHOHZDISWQPC-UHFFFAOYSA-N
XLogP8.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(dipropylamino)methyl]benzamide
CID 82041313
1-(3-ethylphenyl)octan-1-one
CID 115788827
3-[3-(diethylamino)propyl]benzamide
CID 175291972
1-(3-propylphenyl)heptan-1-one
CID 115812204
3-[[(6-chloronaphthalen-1-yl)methyl-ethylamino]methyl]benzamide
CID 166336070
3-(diethylaminomethyl)benzohydrazide
CID 63571195
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
1-(3-acetylphenyl)nonan-1-one
CID 159969230
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
1-[3-[(dipropylamino)methyl]phenyl]-2-hydroxyethanone
CID 22569822
3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzamide
CID 106614911

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane?
The IUPAC name of 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane (CID 142139143) is 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane.
What is the SMILES notation for 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane?
The canonical SMILES for 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane is CC.CCCC(=O)c1cccc(CN(CC)Cc2cccc(C(N)=O)c2)c1.CCCCCCCCC.
What is the InChIKey of 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane?
The InChIKey is YZGHOHZDISWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C9H20.C2H6/c1-3-7-20(24)18-10-5-8-16(12-18)14-23(4-2)15-17-9-6-11-19(13-17)21(22)25;1-3-5-7-9-8-6-4-2;1-2/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H2,22,25);3-9H2,1-2H3;1-2H3.
What are the key properties of 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane?
3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane has a molecular weight of 496.78 g/mol, XLogP of 8.57, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-butanoylphenyl)methyl-ethylamino]methyl]benzamide;ethane;nonane is sourced from PubChem (CID 142139143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).