4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

C16H24N4O — CID 89384866

IUPAC4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/N=C/C=C(\C)NC(=O)C1=CCC([C@H](N)CNC)C=C1
InChIInChI=1S/C16H24N4O/c1-4-19-10-9-12(2)20-16(21)14-7-5-13(6-8-14)15(17)11-18-3/h4-5,7-10,13,15,18H,1,6,11,17H2,2-3H3,(H,20,21)/b12-9+,19-10+/t13?,15-/m1/s1
InChIKeyYKJAYFLLDHHHRC-AEJLWIFHSA-N
MW288.40 g/mol
LogP1.27
Rot. Bonds7

About 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89384866) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89384866
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/N=C/C=C(\C)NC(=O)C1=CCC([C@H](N)CNC)C=C1
InChIInChI=1S/C16H24N4O/c1-4-19-10-9-12(2)20-16(21)14-7-5-13(6-8-14)15(17)11-18-3/h4-5,7-10,13,15,18H,1,6,11,17H2,2-3H3,(H,20,21)/b12-9+,19-10+/t13?,15-/m1/s1
InChIKeyYKJAYFLLDHHHRC-AEJLWIFHSA-N
XLogP1.27
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 89384866) is 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is C=C/N=C/C=C(\C)NC(=O)C1=CCC([C@H](N)CNC)C=C1.
What is the InChIKey of 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YKJAYFLLDHHHRC-AEJLWIFHSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-19-10-9-12(2)20-16(21)14-7-5-13(6-8-14)15(17)11-18-3/h4-5,7-10,13,15,18H,1,6,11,17H2,2-3H3,(H,20,21)/b12-9+,19-10+/t13?,15-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 288.40 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89384866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).