N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone

C36H51NO2 — CID 142203858

IUPACN-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCC(C)c1ccccc1.CCCC(CCC)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C17H27NO.C11H16.C8H8O/c1-5-8-14(9-6-2)15-10-7-11-16(12-15)18-17(19)13(3)4;1-3-7-10(2)11-8-5-4-6-9-11;1-7(9)8-5-3-2-4-6-8/h7,10-14H,5-6,8-9H2,1-4H3,(H,18,19);4-6,8-10H,3,7H2,1-2H3;2-6H,1H3
InChIKeyGOROKUNCDHCOJR-UHFFFAOYSA-N
MW529.81 g/mol
LogP10.44
Rot. Bonds11

About N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone

N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone (PubChem CID 142203858) has the molecular formula C36H51NO2 and a molecular weight of 529.81 g/mol. Its IUPAC name is N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone.

Molecular Properties

Compound NameN-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone
PubChem CID142203858
Molecular FormulaC36H51NO2
Molecular Weight529.81 g/mol
Exact Mass529.39
IUPAC NameN-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCC(C)c1ccccc1.CCCC(CCC)c1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C17H27NO.C11H16.C8H8O/c1-5-8-14(9-6-2)15-10-7-11-16(12-15)18-17(19)13(3)4;1-3-7-10(2)11-8-5-4-6-9-11;1-7(9)8-5-3-2-4-6-8/h7,10-14H,5-6,8-9H2,1-4H3,(H,18,19);4-6,8-10H,3,7H2,1-2H3;2-6H,1H3
InChIKeyGOROKUNCDHCOJR-UHFFFAOYSA-N
XLogP10.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetylphenyl)-2-phenylpentanamide
CID 43009729
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylpropanamide
CID 43507815
(2S)-N-(3-acetylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 8898640
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
2-amino-N-(3-propan-2-ylphenyl)pentanamide
CID 43650216
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507738
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]pentanamide
CID 43507752
1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen
CID 142494224
N-(3-acetylphenyl)-3-[acetyl(1-phenylethyl)amino]propanamide
CID 113119025
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone?
The IUPAC name of N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone (CID 142203858) is N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone.
What is the SMILES notation for N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone?
The canonical SMILES for N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone is CC(=O)c1ccccc1.CCCC(C)c1ccccc1.CCCC(CCC)c1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone?
The InChIKey is GOROKUNCDHCOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C11H16.C8H8O/c1-5-8-14(9-6-2)15-10-7-11-16(12-15)18-17(19)13(3)4;1-3-7-10(2)11-8-5-4-6-9-11;1-7(9)8-5-3-2-4-6-8/h7,10-14H,5-6,8-9H2,1-4H3,(H,18,19);4-6,8-10H,3,7H2,1-2H3;2-6H,1H3.
What are the key properties of N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone?
N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone has a molecular weight of 529.81 g/mol, XLogP of 10.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-heptan-4-ylphenyl)-2-methylpropanamide;pentan-2-ylbenzene;1-phenylethanone is sourced from PubChem (CID 142203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).