(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate

C24H30N2O2 — CID 67160398

IUPAC(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
SMILESO=C(OCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C24H30N2O2/c27-24(23-7-6-21-8-12-25-13-9-22(21)16-23)28-18-20-10-14-26(15-11-20)17-19-4-2-1-3-5-19/h1-7,16,20,25H,8-15,17-18H2
InChIKeyGXAIYVHONMRHHP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.44
Rot. Bonds5

About (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate

(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate (PubChem CID 67160398) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
PubChem CID67160398
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
SMILESO=C(OCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C24H30N2O2/c27-24(23-7-6-21-8-12-25-13-9-22(21)16-23)28-18-20-10-14-26(15-11-20)17-19-4-2-1-3-5-19/h1-7,16,20,25H,8-15,17-18H2
InChIKeyGXAIYVHONMRHHP-UHFFFAOYSA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
CID 70026664
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108392
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 18620784
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
1-benzylpiperidin-4-amine;piperazine
CID 68641719
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
[(3R)-1-benzylpyrrolidin-3-yl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 97090874
1-benzyl-4-(piperidin-4-ylmethoxy)piperidine
CID 67802742
cyclopentylmethyl 2,3-dihydro-1H-indole-6-carboxylate
CID 113382406

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate (CID 67160398) is (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate is O=C(OCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate?
The InChIKey is GXAIYVHONMRHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-24(23-7-6-21-8-12-25-13-9-22(21)16-23)28-18-20-10-14-26(15-11-20)17-19-4-2-1-3-5-19/h1-7,16,20,25H,8-15,17-18H2.
What are the key properties of (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate?
(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate is sourced from PubChem (CID 67160398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).