1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one

C18H28N2O — CID 114873303

IUPAC1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
SMILESCCNC1CCCN(C(=O)CC(C)CC)c2ccccc21
InChIInChI=1S/C18H28N2O/c1-4-14(3)13-18(21)20-12-8-10-16(19-5-2)15-9-6-7-11-17(15)20/h6-7,9,11,14,16,19H,4-5,8,10,12-13H2,1-3H3
InChIKeyYIZZHAUTLMPVOY-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.90
Rot. Bonds5

About 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one

1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one (PubChem CID 114873303) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
PubChem CID114873303
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one
SMILESCCNC1CCCN(C(=O)CC(C)CC)c2ccccc21
InChIInChI=1S/C18H28N2O/c1-4-14(3)13-18(21)20-12-8-10-16(19-5-2)15-9-6-7-11-17(15)20/h6-7,9,11,14,16,19H,4-5,8,10,12-13H2,1-3H3
InChIKeyYIZZHAUTLMPVOY-UHFFFAOYSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 114335777
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2,2-dimethylbutan-1-one
CID 114335814
N-cyclobutyl-5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335871
1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
CID 107937221
2-cyclobutyl-1-[4-(propylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 103161311
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336368
1-(cyclopentylmethyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336346
5-(methylamino)-N-propyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335860
1-(cyclopropylmethylsulfonyl)-N-ethyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335958
4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-methylbutan-2-ol
CID 114336423
[4-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81316493
2-[5-(propylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butanamide
CID 114336473

Frequently Asked Questions

What is the IUPAC name of 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one?
The IUPAC name of 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one (CID 114873303) is 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one is CCNC1CCCN(C(=O)CC(C)CC)c2ccccc21.
What is the InChIKey of 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one?
The InChIKey is YIZZHAUTLMPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-14(3)13-18(21)20-12-8-10-16(19-5-2)15-9-6-7-11-17(15)20/h6-7,9,11,14,16,19H,4-5,8,10,12-13H2,1-3H3.
What are the key properties of 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one?
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 114873303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).