tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid

C18H28N2O3 — CID 69247006

IUPACtert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid
SMILESCc1cccc(C(CCC(=O)N(C)C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O3/c1-13-8-7-9-14(12-13)15(10-11-16(21)19(5)6)20(17(22)23)18(2,3)4/h7-9,12,15H,10-11H2,1-6H3,(H,22,23)
InChIKeyOZEDIYDLMVDUQJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid

tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid (PubChem CID 69247006) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid
PubChem CID69247006
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid
SMILESCc1cccc(C(CCC(=O)N(C)C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O3/c1-13-8-7-9-14(12-13)15(10-11-16(21)19(5)6)20(17(22)23)18(2,3)4/h7-9,12,15H,10-11H2,1-6H3,(H,22,23)
InChIKeyOZEDIYDLMVDUQJ-UHFFFAOYSA-N
XLogP3.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-4-[1-(3-methylphenyl)ethylsulfinyl]butanamide
CID 75380074
N,N-dimethyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81361311
N,N,3,3-tetramethyl-1-(3-methylphenyl)butan-1-amine
CID 138627440
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
N-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)ethyl]-2-methoxy-2-methylpropanamide
CID 125439248
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-[[2-amino-1-(3-methylphenyl)ethyl]-methylamino]-2-methylpropan-2-ol
CID 79384268
CID 102532713
CID 102532713
3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
CID 105464052
N-methyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 81360695
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid?
The IUPAC name of tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid (CID 69247006) is tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid is Cc1cccc(C(CCC(=O)N(C)C)N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid?
The InChIKey is OZEDIYDLMVDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-8-7-9-14(12-13)15(10-11-16(21)19(5)6)20(17(22)23)18(2,3)4/h7-9,12,15H,10-11H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid?
tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid has a molecular weight of 320.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(dimethylamino)-1-(3-methylphenyl)-4-oxobutyl]carbamic acid is sourced from PubChem (CID 69247006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).