1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea

C22H27N3O3 — CID 130314377

IUPAC1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea
SMILESCCOCC(=O)N1c2ccccc2CCc2ccc(NC(=O)NC(C)C)cc21
InChIInChI=1S/C22H27N3O3/c1-4-28-14-21(26)25-19-8-6-5-7-16(19)9-10-17-11-12-18(13-20(17)25)24-22(27)23-15(2)3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,23,24,27)
InChIKeyOMSJFAJXAWEAJW-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.02
Rot. Bonds5

About 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea

1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea (PubChem CID 130314377) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea
PubChem CID130314377
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea
SMILESCCOCC(=O)N1c2ccccc2CCc2ccc(NC(=O)NC(C)C)cc21
InChIInChI=1S/C22H27N3O3/c1-4-28-14-21(26)25-19-8-6-5-7-16(19)9-10-17-11-12-18(13-20(17)25)24-22(27)23-15(2)3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,23,24,27)
InChIKeyOMSJFAJXAWEAJW-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]butanamide
CID 130314352
1-[2-(ethylsulfamoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-(2-methylpropoxy)ethanone
CID 130317884
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
cyclohexyl N-[11-(2-propan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 130314367
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133
propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 110168297
[1-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-1-oxopropan-2-yl]-dimethylazanium chloride
CID 110167570
diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride
CID 110168296
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea (CID 130314377) is 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea is CCOCC(=O)N1c2ccccc2CCc2ccc(NC(=O)NC(C)C)cc21.
What is the InChIKey of 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea?
The InChIKey is OMSJFAJXAWEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-28-14-21(26)25-19-8-6-5-7-16(19)9-10-17-11-12-18(13-20(17)25)24-22(27)23-15(2)3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea?
1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea has a molecular weight of 381.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2-ethoxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 130314377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).