ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C24H29N3O3 — CID 1129891

IUPACethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C24H29N3O3/c1-2-30-24(29)25-20-13-12-19-11-10-18-8-4-5-9-21(18)27(22(19)16-20)23(28)17-26-14-6-3-7-15-26/h4-5,8-9,12-13,16H,2-3,6-7,10-11,14-15,17H2,1H3,(H,25,29)
InChIKeyQTJNGVPQSUTHAQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.50
Rot. Bonds4

About ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1129891) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1129891
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C24H29N3O3/c1-2-30-24(29)25-20-13-12-19-11-10-18-8-4-5-9-21(18)27(22(19)16-20)23(28)17-26-14-6-3-7-15-26/h4-5,8-9,12-13,16H,2-3,6-7,10-11,14-15,17H2,1H3,(H,25,29)
InChIKeyQTJNGVPQSUTHAQ-UHFFFAOYSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71264
Tiracizine hydrochloride
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Carbamic acid, (10,11-dihydro-5-(3-(4-morpholinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129899
Carbamic acid, (5-(aminoacetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 798455
ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate
CID 969470
4-acetyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2862158
Carbamic acid, (10,11-dihydro-5-(3-(4-(2-hydroxyethyl)-1-piperazinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride
CID 3064800
Carbamic acid, (5-(3-(diethylamino)-1-oxopropyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129900
Carbamic acid, (5-((ethylamino)acetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1645708
N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)propanamide
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ethyl (5-(2-morpholinoacetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)carbamate
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methyl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1129891) is ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is QTJNGVPQSUTHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-30-24(29)25-20-13-12-19-11-10-18-8-4-5-9-21(18)27(22(19)16-20)23(28)17-26-14-6-3-7-15-26/h4-5,8-9,12-13,16H,2-3,6-7,10-11,14-15,17H2,1H3,(H,25,29).
What are the key properties of ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(2-piperidin-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1129891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).