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

C21H31N3O2 — CID 58884651

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESCN1CCC(N(C)C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C21H31N3O2/c1-23-13-9-19(10-14-23)24(2)21(26)6-5-20(25)18-4-3-16-7-11-22-12-8-17(16)15-18/h3-4,15,19,22H,5-14H2,1-2H3
InChIKeyLQMUWKWEENEMTR-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.89
Rot. Bonds5

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

N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (PubChem CID 58884651) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
PubChem CID58884651
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESCN1CCC(N(C)C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C21H31N3O2/c1-23-13-9-19(10-14-23)24(2)21(26)6-5-20(25)18-4-3-16-7-11-22-12-8-17(16)15-18/h3-4,15,19,22H,5-14H2,1-2H3
InChIKeyLQMUWKWEENEMTR-UHFFFAOYSA-N
XLogP1.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 142096999
N-methyl-4-(4-methylphenyl)-4-oxo-N-piperidin-4-ylbutanamide
CID 119442941
N-methyl-4-(4-methylphenyl)-4-oxo-N-piperidin-4-ylbutanamide;hydrochloride
CID 119442940
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 39902838
N-methyl-4-oxo-4-(4-phenylphenyl)-N-piperidin-4-ylbutanamide
CID 119443079
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
CID 119046128
4-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108317
N-cyclohexyl-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108450
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (CID 58884651) is N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is CN1CCC(N(C)C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The InChIKey is LQMUWKWEENEMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-23-13-9-19(10-14-23)24(2)21(26)6-5-20(25)18-4-3-16-7-11-22-12-8-17(16)15-18/h3-4,15,19,22H,5-14H2,1-2H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide has a molecular weight of 357.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is sourced from PubChem (CID 58884651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).