2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine

C20H32N2O8 — CID 173432931

IUPAC2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
SMILESCCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26N2O2.C4H6O6/c1-3-4-6-13-17(2)14-7-5-8-15-9-11-16(12-10-15)18(19)20;5-1(3(7)8)2(6)4(9)10/h9-12H,3-8,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNVDRSCQIAKTXFC-UHFFFAOYSA-N
MW428.48 g/mol
LogP1.92
Rot. Bonds13

About 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine

2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine (PubChem CID 173432931) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
PubChem CID173432931
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
SMILESCCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26N2O2.C4H6O6/c1-3-4-6-13-17(2)14-7-5-8-15-9-11-16(12-10-15)18(19)20;5-1(3(7)8)2(6)4(9)10/h9-12H,3-8,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNVDRSCQIAKTXFC-UHFFFAOYSA-N
XLogP1.92
TPSA161.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
bis[1-[ethyl(hexyl)amino]-4-(4-nitrophenyl)butyl] oxalate
CID 88747523
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine (CID 173432931) is 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine is CCCCCN(C)CCCCc1ccc([N+](=O)[O-])cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine?
The InChIKey is NVDRSCQIAKTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.C4H6O6/c1-3-4-6-13-17(2)14-7-5-8-15-9-11-16(12-10-15)18(19)20;5-1(3(7)8)2(6)4(9)10/h9-12H,3-8,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine?
2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine has a molecular weight of 428.48 g/mol, XLogP of 1.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine is sourced from PubChem (CID 173432931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).