2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane

C31H54N4O3 — CID 177024033

About 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane

2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane (PubChem CID 177024033) has the molecular formula C31H54N4O3 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
• PubChem CID: 177024033
• Molecular Formula: C31H54N4O3
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.42
• IUPAC Name: 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
• SMILES: C1CCOCC1.C=CC(C)=O.CC.CC1CCC1.CNC.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O
• InChI: InChI=1S/C13H15N3O.C5H10O.C5H10.C4H6O.C2H7N.C2H6/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-2-4-6-5-3-1;1-5-3-2-4-5;1-3-4(2)5;1-3-2;1-2/h2-7,16-17H,14-15H2,1H3;1-5H2;5H,2-4H2,1H3;3H,1H2,2H3;3H,1-2H3;1-2H3/b11-6-
• InChIKey: FFOZBHLFPQCJIX-UECGEQKUSA-N
• XLogP: 6.68
• TPSA: 126.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane?

The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane (CID 177024033) is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane.

What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane?

The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane is C1CCOCC1.C=CC(C)=O.CC.CC1CCC1.CNC.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O.

What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane?

The InChIKey is FFOZBHLFPQCJIX-UECGEQKUSA-N. The full InChI is InChI=1S/C13H15N3O.C5H10O.C5H10.C4H6O.C2H7N.C2H6/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-2-4-6-5-3-1;1-5-3-2-4-5;1-3-4(2)5;1-3-2;1-2/h2-7,16-17H,14-15H2,1H3;1-5H2;5H,2-4H2,1H3;3H,1H2,2H3;3H,1-2H3;1-2H3/b11-6-;;;;;.

What are the key properties of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane?

2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane has a molecular weight of 530.80 g/mol, XLogP of 6.68, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane is sourced from PubChem (CID 177024033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).