1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one

C22H30N4O — CID 146253619

IUPAC1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2C(N(N)C(C)C)C(N)c2ccccc21
InChIInChI=1S/C22H30N4O/c1-14(2)22(27)25-13-16-9-5-6-10-17(16)21(26(24)15(3)4)20(23)18-11-7-8-12-19(18)25/h5-12,14-15,20-21H,13,23-24H2,1-4H3
InChIKeyXGXPBEVRBKBEPH-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.51
Rot. Bonds3

About 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one

1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one (PubChem CID 146253619) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one
PubChem CID146253619
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2C(N(N)C(C)C)C(N)c2ccccc21
InChIInChI=1S/C22H30N4O/c1-14(2)22(27)25-13-16-9-5-6-10-17(16)21(26(24)15(3)4)20(23)18-11-7-8-12-19(18)25/h5-12,14-15,20-21H,13,23-24H2,1-4H3
InChIKeyXGXPBEVRBKBEPH-UHFFFAOYSA-N
XLogP3.51
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.51
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'}

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Related Compounds

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1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
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(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
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1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one
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(4-methoxyphenyl)-(11-phenyl-6,11-dihydrobenzo[c][1]benzazepin-5-yl)methanone
CID 10431398
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one (CID 146253619) is 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1Cc2ccccc2C(N(N)C(C)C)C(N)c2ccccc21.
What is the InChIKey of 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one?
The InChIKey is XGXPBEVRBKBEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-14(2)22(27)25-13-16-9-5-6-10-17(16)21(26(24)15(3)4)20(23)18-11-7-8-12-19(18)25/h5-12,14-15,20-21H,13,23-24H2,1-4H3.
What are the key properties of 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one?
1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 146253619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).