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

C24H42ClN3O — CID 12612278

IUPAC2-(3-chlorophenyl)-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)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C24H42ClN3O/c1-17(2)27(18(3)4)14-12-24(23(26)29,21-10-9-11-22(25)16-21)13-15-28(19(5)6)20(7)8/h9-11,16-20H,12-15H2,1-8H3,(H2,26,29)
InChIKeyWTSGSLRSTXJBEH-UHFFFAOYSA-N
MW424.07 g/mol
LogP5.08
Rot. Bonds12

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

2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide (PubChem CID 12612278) has the molecular formula C24H42ClN3O and a molecular weight of 424.07 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
PubChem CID12612278
Molecular FormulaC24H42ClN3O
Molecular Weight424.07 g/mol
Exact Mass423.30
IUPAC Name2-(3-chlorophenyl)-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)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C24H42ClN3O/c1-17(2)27(18(3)4)14-12-24(23(26)29,21-10-9-11-22(25)16-21)13-15-28(19(5)6)20(7)8/h9-11,16-20H,12-15H2,1-8H3,(H2,26,29)
InChIKeyWTSGSLRSTXJBEH-UHFFFAOYSA-N
XLogP5.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.07
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isopropamide
CID 3775
Isopropamide Iodide
CID 6284
Aminopentamide
CID 22565
Bidisomide
CID 59798
Butyramide, 4-diisopropylamino-2,2-diphenyl-
CID 38310
Disobutamide
CID 68566
1-[cis-4-(Aminomethyl)-4-(3-Chlorophenyl)cyclohexyl]piperidin-2-One
CID 71184749
(1R,2S)-2-(Aminomethyl)-1-(3-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide--hydrogen chloride (1/1)
CID 13718701
(1R,2S)-2-(Aminomethyl)-1-(4-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide--hydrogen chloride (1/1)
CID 13718703
2-(3-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130808
cis-(1S,2R)-2-(aminomethyl)-1-(3-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797287
cis-(1S,2R)-2-(aminomethyl)-1-(4-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797288

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The IUPAC name of 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide (CID 12612278) is 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The canonical SMILES for 2-(3-chlorophenyl)-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)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
The InChIKey is WTSGSLRSTXJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClN3O/c1-17(2)27(18(3)4)14-12-24(23(26)29,21-10-9-11-22(25)16-21)13-15-28(19(5)6)20(7)8/h9-11,16-20H,12-15H2,1-8H3,(H2,26,29).
What are the key properties of 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide?
2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide has a molecular weight of 424.07 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide is sourced from PubChem (CID 12612278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).