benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine

C27H45N3O2 — CID 145461791

IUPACbenzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine
SMILESCC.CC(=O)C(C)(CC1CC1)/N=C(\C)N.CCc1cccc(O)c1.CN.c1ccccc1
InChIInChI=1S/C10H18N2O.C8H10O.C6H6.C2H6.CH5N/c1-7(13)10(3,12-8(2)11)6-9-4-5-9;1-2-7-4-3-5-8(9)6-7;1-2-4-6-5-3-1;2*1-2/h9H,4-6H2,1-3H3,(H2,11,12);3-6,9H,2H2,1H3;1-6H;1-2H3;2H2,1H3
InChIKeyZSYXOPSADDDNHH-UHFFFAOYSA-N
MW443.68 g/mol
LogP5.75
Rot. Bonds5

About benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine

benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine (PubChem CID 145461791) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine.

Molecular Properties

Compound Namebenzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine
PubChem CID145461791
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Namebenzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine
SMILESCC.CC(=O)C(C)(CC1CC1)/N=C(\C)N.CCc1cccc(O)c1.CN.c1ccccc1
InChIInChI=1S/C10H18N2O.C8H10O.C6H6.C2H6.CH5N/c1-7(13)10(3,12-8(2)11)6-9-4-5-9;1-2-7-4-3-5-8(9)6-7;1-2-4-6-5-3-1;2*1-2/h9H,4-6H2,1-3H3,(H2,11,12);3-6,9H,2H2,1H3;1-6H;1-2H3;2H2,1H3
InChIKeyZSYXOPSADDDNHH-UHFFFAOYSA-N
XLogP5.75
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine with MolForge

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Related Compounds

3-(aminomethyl)phenol;ethane;ethylbenzene
CID 144683707
3-ethylphenol;4-ethylphenol
CID 70541430
3-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 54962735
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
CID 111911196
(3-ethylphenyl)methyl cyclopropanecarboxylate
CID 137495375
2-bromo-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114328289
3-ethylphenol;3,4,5-trimethylphenol
CID 174466611
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
2-cyclopropyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 61150791
N-ethyl-N-[(3-hydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 84820781
(3Z)-3,4-dimethylhexa-1,3,5-triene;3-ethylphenol;N-methylethanamine
CID 143110954

Frequently Asked Questions

What is the IUPAC name of benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine?
The IUPAC name of benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine (CID 145461791) is benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine.
What is the SMILES notation for benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine?
The canonical SMILES for benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine is CC.CC(=O)C(C)(CC1CC1)/N=C(\C)N.CCc1cccc(O)c1.CN.c1ccccc1.
What is the InChIKey of benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine?
The InChIKey is ZSYXOPSADDDNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C8H10O.C6H6.C2H6.CH5N/c1-7(13)10(3,12-8(2)11)6-9-4-5-9;1-2-7-4-3-5-8(9)6-7;1-2-4-6-5-3-1;2*1-2/h9H,4-6H2,1-3H3,(H2,11,12);3-6,9H,2H2,1H3;1-6H;1-2H3;2H2,1H3.
What are the key properties of benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine?
benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine has a molecular weight of 443.68 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine is sourced from PubChem (CID 145461791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).