2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C25H30ClN3O4 — CID 55894078

IUPAC2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C25H30ClN3O4/c1-16(2)23(29-24(31)20-5-3-4-6-21(20)26)25(32)27-14-13-17-7-11-19(12-8-17)33-15-22(30)28-18-9-10-18/h3-8,11-12,16,18,23H,9-10,13-15H2,1-2H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyDMGHJSJYCVAFEX-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.11
Rot. Bonds11

About 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55894078) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55894078
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C25H30ClN3O4/c1-16(2)23(29-24(31)20-5-3-4-6-21(20)26)25(32)27-14-13-17-7-11-19(12-8-17)33-15-22(30)28-18-9-10-18/h3-8,11-12,16,18,23H,9-10,13-15H2,1-2H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyDMGHJSJYCVAFEX-UHFFFAOYSA-N
XLogP3.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-N-cyclopropylbenzamide
CID 8023635
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-2-(4-propylphenoxy)acetamide
CID 108553068
2-(2-cyanophenyl)-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]benzamide
CID 55893951
4-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]butanamide
CID 119299396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55894078) is 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DMGHJSJYCVAFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16(2)23(29-24(31)20-5-3-4-6-21(20)26)25(32)27-14-13-17-7-11-19(12-8-17)33-15-22(30)28-18-9-10-18/h3-8,11-12,16,18,23H,9-10,13-15H2,1-2H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 471.99 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55894078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).