1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide

C26H34N4O2 — CID 143077551

IUPAC1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCC[C@H](N)CNC(=O)c1cc(C(=O)N(C)CCCC)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C26H34N4O2/c1-4-6-11-23(28)18-29-25(31)21-14-20(24-12-9-8-10-19(24)17-27)15-22(16-21)26(32)30(3)13-7-5-2/h8-10,12,14-16,23H,4-7,11,13,18,28H2,1-3H3,(H,29,31)/t23-/m0/s1
InChIKeyOVPHIOBVGZCTFI-QHCPKHFHSA-N
MW434.58 g/mol
LogP4.34
Rot. Bonds11

About 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide

1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 143077551) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID143077551
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCC[C@H](N)CNC(=O)c1cc(C(=O)N(C)CCCC)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C26H34N4O2/c1-4-6-11-23(28)18-29-25(31)21-14-20(24-12-9-8-10-19(24)17-27)15-22(16-21)26(32)30(3)13-7-5-2/h8-10,12,14-16,23H,4-7,11,13,18,28H2,1-3H3,(H,29,31)/t23-/m0/s1
InChIKeyOVPHIOBVGZCTFI-QHCPKHFHSA-N
XLogP4.34
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide
CID 11157502
3-(2-cyanophenyl)-N,5-dipropylbenzamide
CID 143077455
3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide
CID 11785236
3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056438
6-N-butyl-2-N-(2-cyanophenyl)-6-N-methylpyridine-2,6-dicarboxamide
CID 109099614
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050938
methyl 3-(2-fluorophenyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814938
3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide
CID 159472048
N-butyl-3-carbamothioyl-N-methylbenzamide
CID 24696924
N-(2-aminopentyl)-3,5-dimethoxybenzamide
CID 115737673
1-N-butyl-3-N-ethyl-1-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109056371

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide (CID 143077551) is 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide is CCCC[C@H](N)CNC(=O)c1cc(C(=O)N(C)CCCC)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is OVPHIOBVGZCTFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-4-6-11-23(28)18-29-25(31)21-14-20(24-12-9-8-10-19(24)17-27)15-22(16-21)26(32)30(3)13-7-5-2/h8-10,12,14-16,23H,4-7,11,13,18,28H2,1-3H3,(H,29,31)/t23-/m0/s1.
What are the key properties of 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide?
1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).