2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide

C24H41Cl2N3O — CID 12612284

IUPAC2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
SMILESCC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C24H41Cl2N3O/c1-16(2)28(17(3)4)13-11-24(23(27)30,12-14-29(18(5)6)19(7)8)20-9-10-21(25)22(26)15-20/h9-10,15-19H,11-14H2,1-8H3,(H2,27,30)
InChIKeyHJYXACLFMBEUDH-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.73
Rot. Bonds12

About 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide

2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide (PubChem CID 12612284) has the molecular formula C24H41Cl2N3O and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
PubChem CID12612284
Molecular FormulaC24H41Cl2N3O
Molecular Weight458.52 g/mol
Exact Mass457.26
IUPAC Name2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
SMILESCC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C24H41Cl2N3O/c1-16(2)28(17(3)4)13-11-24(23(27)30,12-14-29(18(5)6)19(7)8)20-9-10-21(25)22(26)15-20/h9-10,15-19H,11-14H2,1-8H3,(H2,27,30)
InChIKeyHJYXACLFMBEUDH-UHFFFAOYSA-N
XLogP5.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide with MolForge

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
Bidisomide
CID 59798
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
Lpk-26
CID 10043746
Disobutamide
CID 68566
(-)-U-50488 Hydrochloride
CID 9931141
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-dimethylamino-ethyl)-piperidin-1-yl]-ethanone(HCl)
CID 14810989
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-methyl-pyrrolidin-2-yl)-piperidin-1-yl]-ethanone(HCl)
CID 14810996
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 21328050
(+/-)-threo-3'',4''-Dichloromethylphenidate amide
CID 52941144
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 14810952

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide (CID 12612284) is 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide is CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The InChIKey is HJYXACLFMBEUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41Cl2N3O/c1-16(2)28(17(3)4)13-11-24(23(27)30,12-14-29(18(5)6)19(7)8)20-9-10-21(25)22(26)15-20/h9-10,15-19H,11-14H2,1-8H3,(H2,27,30).
What are the key properties of 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide has a molecular weight of 458.52 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide is sourced from PubChem (CID 12612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).