2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide

C34H57ClN4O4 — CID 143168602

IUPAC2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide
SMILESCC.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1OCCNC(C(=O)N(C)CC=O)C(C)CC.CNCC(=O)NC
InChIInChI=1S/C19H29ClN2O3.C9H12.C4H10N2O.C2H6/c1-5-14(3)18(19(24)22(4)10-11-23)21-9-12-25-17-13-16(20)8-7-15(17)6-2;1-3-9-6-4-8(2)5-7-9;1-5-3-4(7)6-2;1-2/h7-8,11,13-14,18,21H,5-6,9-10,12H2,1-4H3;4-7H,3H2,1-2H3;5H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeyLHUZADRBJBYQQW-UHFFFAOYSA-N
MW621.31 g/mol
LogP5.48
Rot. Bonds14

About 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide

2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide (PubChem CID 143168602) has the molecular formula C34H57ClN4O4 and a molecular weight of 621.31 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide
PubChem CID143168602
Molecular FormulaC34H57ClN4O4
Molecular Weight621.31 g/mol
Exact Mass620.41
IUPAC Name2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide
SMILESCC.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1OCCNC(C(=O)N(C)CC=O)C(C)CC.CNCC(=O)NC
InChIInChI=1S/C19H29ClN2O3.C9H12.C4H10N2O.C2H6/c1-5-14(3)18(19(24)22(4)10-11-23)21-9-12-25-17-13-16(20)8-7-15(17)6-2;1-3-9-6-4-8(2)5-7-9;1-5-3-4(7)6-2;1-2/h7-8,11,13-14,18,21H,5-6,9-10,12H2,1-4H3;4-7H,3H2,1-2H3;5H,3H2,1-2H3,(H,6,7);1-2H3
InChIKeyLHUZADRBJBYQQW-UHFFFAOYSA-N
XLogP5.48
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.31
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
2-[2-[5-chloro-2-(3-formamidopropyl)phenoxy]ethylamino]-3-ethyl-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 143168843
2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
CID 143168489
1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
CID 143377127
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63364651
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
4-chloro-2-[2-(propan-2-ylamino)ethoxy]benzamide
CID 63083330
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate
CID 112791614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide?
The IUPAC name of 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide (CID 143168602) is 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide?
The canonical SMILES for 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide is CC.CCc1ccc(C)cc1.CCc1ccc(Cl)cc1OCCNC(C(=O)N(C)CC=O)C(C)CC.CNCC(=O)NC.
What is the InChIKey of 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide?
The InChIKey is LHUZADRBJBYQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3.C9H12.C4H10N2O.C2H6/c1-5-14(3)18(19(24)22(4)10-11-23)21-9-12-25-17-13-16(20)8-7-15(17)6-2;1-3-9-6-4-8(2)5-7-9;1-5-3-4(7)6-2;1-2/h7-8,11,13-14,18,21H,5-6,9-10,12H2,1-4H3;4-7H,3H2,1-2H3;5H,3H2,1-2H3,(H,6,7);1-2H3.
What are the key properties of 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide?
2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide has a molecular weight of 621.31 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 143168602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).