3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one

C17H20N2O — CID 168879440

IUPAC3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one
SMILESC=CC1=C(C=C)N(C(=O)CCN)c2ccccc2CC1
InChIInChI=1S/C17H20N2O/c1-3-13-9-10-14-7-5-6-8-16(14)19(15(13)4-2)17(20)11-12-18/h3-8H,1-2,9-12,18H2
InChIKeyDAQWENNALZTWTI-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.94
Rot. Bonds4

About 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one

3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one (PubChem CID 168879440) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one
PubChem CID168879440
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one
SMILESC=CC1=C(C=C)N(C(=O)CCN)c2ccccc2CC1
InChIInChI=1S/C17H20N2O/c1-3-13-9-10-14-7-5-6-8-16(14)19(15(13)4-2)17(20)11-12-18/h3-8H,1-2,9-12,18H2
InChIKeyDAQWENNALZTWTI-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 166010085
2-[bis(prop-2-enyl)amino]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 3692932
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
CID 89190365
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 4519184
5-(2-aminoethyl)-1-(3-aminopropanoyl)-3H-indol-2-one
CID 115152987
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23887491
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one (CID 168879440) is 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one is C=CC1=C(C=C)N(C(=O)CCN)c2ccccc2CC1.
What is the InChIKey of 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one?
The InChIKey is DAQWENNALZTWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-13-9-10-14-7-5-6-8-16(14)19(15(13)4-2)17(20)11-12-18/h3-8H,1-2,9-12,18H2.
What are the key properties of 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one?
3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one has a molecular weight of 268.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one is sourced from PubChem (CID 168879440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).