1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide

C17H27N3O2 — CID 119498465

IUPAC1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
SMILESCC(N)CCNC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(18)9-10-19-15(21)13-5-7-14(8-6-13)16(22)20-11-17(2,3)4/h5-8,12H,9-11,18H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyBRRHHAKJKKNJOW-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.93
Rot. Bonds6

About 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide

1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide (PubChem CID 119498465) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
PubChem CID119498465
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
SMILESCC(N)CCNC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(18)9-10-19-15(21)13-5-7-14(8-6-13)16(22)20-11-17(2,3)4/h5-8,12H,9-11,18H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyBRRHHAKJKKNJOW-UHFFFAOYSA-N
XLogP1.93
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(2,2-dimethylpropyl)-1-N-(3-hydroxy-4-methylpentyl)benzene-1,4-dicarboxamide
CID 111461080
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
N-(4-aminopentyl)-4-tert-butylbenzamide
CID 106122499
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
N-(2,2-dimethylpropyl)-4-propan-2-ylbenzamide;molecular hydrogen
CID 169133122
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
4-N-(2,2-dimethylpropyl)-1-N-[2-(methylamino)propyl]benzene-1,4-dicarboxamide;hydrochloride
CID 120830958
1-N-(2,2-dimethylpropyl)-4-N-(1-hydroxypentan-3-yl)benzene-1,4-dicarboxamide
CID 109479295
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-(3-aminobutyl)-3,5-dichlorobenzamide
CID 63253948
N-(3-aminobutyl)-4-(butan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119498659

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide (CID 119498465) is 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide is CC(N)CCNC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide?
The InChIKey is BRRHHAKJKKNJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(18)9-10-19-15(21)13-5-7-14(8-6-13)16(22)20-11-17(2,3)4/h5-8,12H,9-11,18H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide?
1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide has a molecular weight of 305.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 119498465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).