3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one

C17H23N3O — CID 143273198

IUPAC3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCCC/C=C\C(CN)=C/C2=C)=C1N
InChIInChI=1S/C17H23N3O/c1-12-10-14(11-18)8-6-4-3-5-7-9-20(12)16-15(19)13(2)17(16)21/h6,8,10H,1-5,7,9,11,18-19H2/b8-6-,14-10+
InChIKeyDNCQDIARKHIVRP-QRYCYNQSSA-N
MW285.39 g/mol
LogP2.13
Rot. Bonds2

About 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one

3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one (PubChem CID 143273198) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one
PubChem CID143273198
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCCC/C=C\C(CN)=C/C2=C)=C1N
InChIInChI=1S/C17H23N3O/c1-12-10-14(11-18)8-6-4-3-5-7-9-20(12)16-15(19)13(2)17(16)21/h6,8,10H,1-5,7,9,11,18-19H2/b8-6-,14-10+
InChIKeyDNCQDIARKHIVRP-QRYCYNQSSA-N
XLogP2.13
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one (CID 143273198) is 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(N2CCCCC/C=C\C(CN)=C/C2=C)=C1N.
What is the InChIKey of 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one?
The InChIKey is DNCQDIARKHIVRP-QRYCYNQSSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-10-14(11-18)8-6-4-3-5-7-9-20(12)16-15(19)13(2)17(16)21/h6,8,10H,1-5,7,9,11,18-19H2/b8-6-,14-10+.
What are the key properties of 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one?
3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 143273198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).