(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine

C20H34N4O4 — CID 142618099

IUPAC(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
SMILESCN(C)CCCOc1ccccc1.NN/C(C(=O)O)=C(\N)OC1CCCCC1
InChIInChI=1S/C11H17NO.C9H17N3O3/c1-12(2)9-6-10-13-11-7-4-3-5-8-11;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-5,7-8H,6,9-10H2,1-2H3;6,12H,1-5,10-11H2,(H,13,14)/b;8-7+
InChIKeyZGNLIISPNNKSOO-ILHSMLOTSA-N
MW394.52 g/mol
LogP2.03
Rot. Bonds9

About (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine

(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine (PubChem CID 142618099) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine.

Molecular Properties

Compound Name(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
PubChem CID142618099
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
SMILESCN(C)CCCOc1ccccc1.NN/C(C(=O)O)=C(\N)OC1CCCCC1
InChIInChI=1S/C11H17NO.C9H17N3O3/c1-12(2)9-6-10-13-11-7-4-3-5-8-11;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-5,7-8H,6,9-10H2,1-2H3;6,12H,1-5,10-11H2,(H,13,14)/b;8-7+
InChIKeyZGNLIISPNNKSOO-ILHSMLOTSA-N
XLogP2.03
TPSA123.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine?
The IUPAC name of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine (CID 142618099) is (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine.
What is the SMILES notation for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine?
The canonical SMILES for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine is CN(C)CCCOc1ccccc1.NN/C(C(=O)O)=C(\N)OC1CCCCC1.
What is the InChIKey of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine?
The InChIKey is ZGNLIISPNNKSOO-ILHSMLOTSA-N. The full InChI is InChI=1S/C11H17NO.C9H17N3O3/c1-12(2)9-6-10-13-11-7-4-3-5-8-11;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-5,7-8H,6,9-10H2,1-2H3;6,12H,1-5,10-11H2,(H,13,14)/b;8-7+.
What are the key properties of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine?
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine has a molecular weight of 394.52 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine is sourced from PubChem (CID 142618099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).