2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane

C21H27N5O2 — CID 142291738

IUPAC2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
SMILESCC.CC(=O)N1Cc2ccccc2/C(N(N)CC(N)=O)=C(/N)c2ccccc21
InChIInChI=1S/C19H21N5O2.C2H6/c1-12(25)23-10-13-6-2-3-7-14(13)19(24(22)11-17(20)26)18(21)15-8-4-5-9-16(15)23;1-2/h2-9H,10-11,21-22H2,1H3,(H2,20,26);1-2H3/b19-18-;
InChIKeyOQZINRNRXKZZPZ-TVWXOORISA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds3

About 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane

2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane (PubChem CID 142291738) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane.

Molecular Properties

Compound Name2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
PubChem CID142291738
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
SMILESCC.CC(=O)N1Cc2ccccc2/C(N(N)CC(N)=O)=C(/N)c2ccccc21
InChIInChI=1S/C19H21N5O2.C2H6/c1-12(25)23-10-13-6-2-3-7-14(13)19(24(22)11-17(20)26)18(21)15-8-4-5-9-16(15)23;1-2/h2-9H,10-11,21-22H2,1H3,(H2,20,26);1-2H3/b19-18-;
InChIKeyOQZINRNRXKZZPZ-TVWXOORISA-N
XLogP2.02
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
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-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
CID 156737103
1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
CID 155178454
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
CID 176693708
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-propan-2-ylbutanamide
CID 177341841
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
ethane;1-(5-ethyl-4-methyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-yl)ethanone
CID 145012433

Frequently Asked Questions

What is the IUPAC name of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane?
The IUPAC name of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane (CID 142291738) is 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane.
What is the SMILES notation for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane?
The canonical SMILES for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane is CC.CC(=O)N1Cc2ccccc2/C(N(N)CC(N)=O)=C(/N)c2ccccc21.
What is the InChIKey of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane?
The InChIKey is OQZINRNRXKZZPZ-TVWXOORISA-N. The full InChI is InChI=1S/C19H21N5O2.C2H6/c1-12(25)23-10-13-6-2-3-7-14(13)19(24(22)11-17(20)26)18(21)15-8-4-5-9-16(15)23;1-2/h2-9H,10-11,21-22H2,1H3,(H2,20,26);1-2H3/b19-18-;.
What are the key properties of 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane?
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane has a molecular weight of 381.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane is sourced from PubChem (CID 142291738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).