4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

C20H29N3O2 — CID 21108350

IUPAC4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCN1CCCC1
InChIInChI=1S/C20H29N3O2/c24-19(5-6-20(25)22-11-14-23-12-1-2-13-23)18-4-3-16-7-9-21-10-8-17(16)15-18/h3-4,15,21H,1-2,5-14H2,(H,22,25)
InChIKeyDNCPBHYLNKGPRQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.55
Rot. Bonds7

About 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (PubChem CID 21108350) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.

Molecular Properties

Compound Name4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
PubChem CID21108350
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCN1CCCC1
InChIInChI=1S/C20H29N3O2/c24-19(5-6-20(25)22-11-14-23-12-1-2-13-23)18-4-3-16-7-9-21-10-8-17(16)15-18/h3-4,15,21H,1-2,5-14H2,(H,22,25)
InChIKeyDNCPBHYLNKGPRQ-UHFFFAOYSA-N
XLogP1.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435
4-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
CID 51176726
4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
CID 21108353
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108323
N-cyclohexyl-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108450
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide
CID 119505485
4-(4-ethoxyphenyl)-4-oxo-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119448841
N-(2-morpholin-4-ylethyl)-4-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 110344803
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The IUPAC name of 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (CID 21108350) is 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.
What is the SMILES notation for 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The canonical SMILES for 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCCN1CCCC1.
What is the InChIKey of 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The InChIKey is DNCPBHYLNKGPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19(5-6-20(25)22-11-14-23-12-1-2-13-23)18-4-3-16-7-9-21-10-8-17(16)15-18/h3-4,15,21H,1-2,5-14H2,(H,22,25).
What are the key properties of 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide has a molecular weight of 343.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is sourced from PubChem (CID 21108350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).