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

C31H45ClN4O4 — CID 143168517

IUPAC2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
SMILESCCc1ccc(C)cc1Cl.CNCC(=O)NCCCc1ccccc1OCCNC(C(=O)N(C)CC=O)C1CC1
InChIInChI=1S/C22H34N4O4.C9H11Cl/c1-23-16-20(28)24-11-5-7-17-6-3-4-8-19(17)30-15-12-25-21(18-9-10-18)22(29)26(2)13-14-27;1-3-8-5-4-7(2)6-9(8)10/h3-4,6,8,14,18,21,23,25H,5,7,9-13,15-16H2,1-2H3,(H,24,28);4-6H,3H2,1-2H3
InChIKeyLFFSCUKBWRJXEU-UHFFFAOYSA-N
MW573.18 g/mol
LogP3.57
Rot. Bonds16

About 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

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 (PubChem CID 143168517) has the molecular formula C31H45ClN4O4 and a molecular weight of 573.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
PubChem CID143168517
Molecular FormulaC31H45ClN4O4
Molecular Weight573.18 g/mol
Exact Mass572.31
IUPAC Name2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
SMILESCCc1ccc(C)cc1Cl.CNCC(=O)NCCCc1ccccc1OCCNC(C(=O)N(C)CC=O)C1CC1
InChIInChI=1S/C22H34N4O4.C9H11Cl/c1-23-16-20(28)24-11-5-7-17-6-3-4-8-19(17)30-15-12-25-21(18-9-10-18)22(29)26(2)13-14-27;1-3-8-5-4-7(2)6-9(8)10/h3-4,6,8,14,18,21,23,25H,5,7,9-13,15-16H2,1-2H3,(H,24,28);4-6H,3H2,1-2H3
InChIKeyLFFSCUKBWRJXEU-UHFFFAOYSA-N
XLogP3.57
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.18
LogP ≤ 53.57
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-[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
2-[[2-[2-[2-(3-aminopropyl)-5-fluorophenoxy]ethylamino]-2-cyclopropylacetyl]-methylamino]-N-ethylpropanamide
CID 123292467
2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol
CID 145499024
1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
CID 143377127
N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene
CID 145499081
3-(2,4-dichlorophenyl)-N-[3-(2-ethoxyphenyl)propyl]propanamide
CID 100606977
N-[2-(2-ethoxyphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119772879
(tetramethyl-λ5-phosphanyl) (2S)-2-[2-[5-chloro-2-[3-(dimethylphosphanylmethylamino)propyl]phenoxy]ethylamino]-2-cyclopropylacetate
CID 70987612
2,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100688787
2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
CID 143168489
N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide
CID 145498909
3-(3,4-dichlorophenyl)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 100596903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C)cc1Cl.CNCC(=O)NCCCc1ccccc1OCCNC(C(=O)N(C)CC=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is LFFSCUKBWRJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.C9H11Cl/c1-23-16-20(28)24-11-5-7-17-6-3-4-8-19(17)30-15-12-25-21(18-9-10-18)22(29)26(2)13-14-27;1-3-8-5-4-7(2)6-9(8)10/h3-4,6,8,14,18,21,23,25H,5,7,9-13,15-16H2,1-2H3,(H,24,28);4-6H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 573.18 g/mol, XLogP of 3.57, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143168517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).