6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane

C31H54N2O4 — CID 142050055

IUPAC6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane
SMILESC=C1CC1.CC(NC(=O)CCc1ccccc1)C1CCCCCC1.CCC(CCCCN)C(=O)O.CO
InChIInChI=1S/C18H27NO.C8H17NO2.C4H6.CH4O/c1-15(17-11-7-2-3-8-12-17)19-18(20)14-13-16-9-5-4-6-10-16;1-2-7(8(10)11)5-3-4-6-9;1-4-2-3-4;1-2/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,19,20);7H,2-6,9H2,1H3,(H,10,11);1-3H2;2H,1H3
InChIKeyMZORREPKZVTQOJ-UHFFFAOYSA-N
MW518.78 g/mol
LogP6.27
Rot. Bonds11

About 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane

6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane (PubChem CID 142050055) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane.

Molecular Properties

Compound Name6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane
PubChem CID142050055
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Name6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane
SMILESC=C1CC1.CC(NC(=O)CCc1ccccc1)C1CCCCCC1.CCC(CCCCN)C(=O)O.CO
InChIInChI=1S/C18H27NO.C8H17NO2.C4H6.CH4O/c1-15(17-11-7-2-3-8-12-17)19-18(20)14-13-16-9-5-4-6-10-16;1-2-7(8(10)11)5-3-4-6-9;1-4-2-3-4;1-2/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,19,20);7H,2-6,9H2,1H3,(H,10,11);1-3H2;2H,1H3
InChIKeyMZORREPKZVTQOJ-UHFFFAOYSA-N
XLogP6.27
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(4-aminophenyl)-N-[(1S)-1-cyclopentylethyl]propanamide
CID 115341674
6-amino-N-(1-cyclohexylethyl)hexanamide
CID 55069317
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
N-(2-amino-1-cyclohexylethyl)-3-phenylpropanamide;hydrochloride
CID 119260925
N,N'-bis[(1S)-1-cyclohexylethyl]butanediamide
CID 132596983
6-amino-N-[(1R)-1-cyclopentylethyl]-4-ethylhexanamide
CID 81390852
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81388914
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
6-amino-N-[(1R)-1-cyclopentylethyl]-4-methylhexanamide
CID 81390503
5-amino-N-(1-cyclohexylethyl)-4-methylpentanamide
CID 82011673

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane?
The IUPAC name of 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane (CID 142050055) is 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane.
What is the SMILES notation for 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane?
The canonical SMILES for 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane is C=C1CC1.CC(NC(=O)CCc1ccccc1)C1CCCCCC1.CCC(CCCCN)C(=O)O.CO.
What is the InChIKey of 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane?
The InChIKey is MZORREPKZVTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C8H17NO2.C4H6.CH4O/c1-15(17-11-7-2-3-8-12-17)19-18(20)14-13-16-9-5-4-6-10-16;1-2-7(8(10)11)5-3-4-6-9;1-4-2-3-4;1-2/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,19,20);7H,2-6,9H2,1H3,(H,10,11);1-3H2;2H,1H3.
What are the key properties of 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane?
6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane has a molecular weight of 518.78 g/mol, XLogP of 6.27, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethylhexanoic acid;N-(1-cycloheptylethyl)-3-phenylpropanamide;methanol;methylidenecyclopropane is sourced from PubChem (CID 142050055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).