1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone

C18H20N4O — CID 145302097

IUPAC1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21
InChIInChI=1S/C18H20N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18(21(2)20)17(19)15-9-5-6-10-16(15)22/h3-10H,11,19-20H2,1-2H3/b18-17-
InChIKeyJSEAERQRMKPEET-ZCXUNETKSA-N
MW308.39 g/mol
LogP2.14
Rot. Bonds1

About 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 145302097) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID145302097
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21
InChIInChI=1S/C18H20N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18(21(2)20)17(19)15-9-5-6-10-16(15)22/h3-10H,11,19-20H2,1-2H3/b18-17-
InChIKeyJSEAERQRMKPEET-ZCXUNETKSA-N
XLogP2.14
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
1-acetyl-2H-indol-3-one
CID 538819
1-(3-hydrazinylidene-2H-indol-1-yl)ethanone
CID 85441037
(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
CID 156737103
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
CID 144590222

Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 145302097) is 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccccc2/C(N(C)N)=C(/N)c2ccccc21.
What is the InChIKey of 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is JSEAERQRMKPEET-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18(21(2)20)17(19)15-9-5-6-10-16(15)22/h3-10H,11,19-20H2,1-2H3/b18-17-.
What are the key properties of 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 308.39 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 145302097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).