1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one

C21H24N2O — CID 146395638

IUPAC1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C21H24N2O/c1-16(2)22-14-13-21(24)23-15-19-9-4-3-7-17(19)11-12-18-8-5-6-10-20(18)23/h3-12,16,22H,13-15H2,1-2H3/b12-11-
InChIKeyLEVKUCQZVGMQNH-QXMHVHEDSA-N
MW320.44 g/mol
LogP4.09
Rot. Bonds4

About 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one

1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 146395638) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID146395638
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C21H24N2O/c1-16(2)22-14-13-21(24)23-15-19-9-4-3-7-17(19)11-12-18-8-5-6-10-20(18)23/h3-12,16,22H,13-15H2,1-2H3/b12-11-
InChIKeyLEVKUCQZVGMQNH-QXMHVHEDSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
3-[[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]methoxy]butanoic acid
CID 155305892
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
CID 162620858
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398

Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one (CID 146395638) is 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is LEVKUCQZVGMQNH-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16(2)22-14-13-21(24)23-15-19-9-4-3-7-17(19)11-12-18-8-5-6-10-20(18)23/h3-12,16,22H,13-15H2,1-2H3/b12-11-.
What are the key properties of 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one?
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 146395638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).