but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine

C20H33N3O4 — CID 70095007

IUPACbut-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
SMILESCCN(CC)C1CCC2=C(CCCC2=NN(C)C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H29N3.C4H4O4/c1-5-19(6-2)14-10-11-15-13(12-14)8-7-9-16(15)17-18(3)4;5-3(6)1-2-4(7)8/h14H,5-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUZWZFAVGTQNPRH-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.99
Rot. Bonds6

About but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine

but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine (PubChem CID 70095007) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
PubChem CID70095007
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namebut-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
SMILESCCN(CC)C1CCC2=C(CCCC2=NN(C)C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H29N3.C4H4O4/c1-5-19(6-2)14-10-11-15-13(12-14)8-7-9-16(15)17-18(3)4;5-3(6)1-2-4(7)8/h14H,5-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUZWZFAVGTQNPRH-UHFFFAOYSA-N
XLogP2.99
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine?
The IUPAC name of but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine (CID 70095007) is but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine.
What is the SMILES notation for but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine?
The canonical SMILES for but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine is CCN(CC)C1CCC2=C(CCCC2=NN(C)C)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine?
The InChIKey is UZWZFAVGTQNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3.C4H4O4/c1-5-19(6-2)14-10-11-15-13(12-14)8-7-9-16(15)17-18(3)4;5-3(6)1-2-4(7)8/h14H,5-12H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine?
but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine has a molecular weight of 379.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine is sourced from PubChem (CID 70095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).