1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium

C17H24N3O2+ — CID 21440482

IUPAC1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)=C(C)Nc1ccc(NC(=O)OCC)cc1
InChIInChI=1S/C17H23N3O2/c1-5-12-20(13-6-2)14(4)18-15-8-10-16(11-9-15)19-17(21)22-7-3/h5-6,8-11H,1-2,7,12-13H2,3-4H3,(H,19,21)/p+1
InChIKeyIELOCCRAULHJRQ-UHFFFAOYSA-O
MW302.40 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium

1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium (PubChem CID 21440482) has the molecular formula C17H24N3O2+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium
PubChem CID21440482
Molecular FormulaC17H24N3O2+
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)=C(C)Nc1ccc(NC(=O)OCC)cc1
InChIInChI=1S/C17H23N3O2/c1-5-12-20(13-6-2)14(4)18-15-8-10-16(11-9-15)19-17(21)22-7-3/h5-6,8-11H,1-2,7,12-13H2,3-4H3,(H,19,21)/p+1
InChIKeyIELOCCRAULHJRQ-UHFFFAOYSA-O
XLogP3.47
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium?
The IUPAC name of 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium (CID 21440482) is 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium.
What is the SMILES notation for 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium?
The canonical SMILES for 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)=C(C)Nc1ccc(NC(=O)OCC)cc1.
What is the InChIKey of 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium?
The InChIKey is IELOCCRAULHJRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O2/c1-5-12-20(13-6-2)14(4)18-15-8-10-16(11-9-15)19-17(21)22-7-3/h5-6,8-11H,1-2,7,12-13H2,3-4H3,(H,19,21)/p+1.
What are the key properties of 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium?
1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium has a molecular weight of 302.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium is sourced from PubChem (CID 21440482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).