3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine

C24H39N3O — CID 58627735

IUPAC3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCCC1CN1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C24H39N3O/c1-25-12-5-7-23(25)20-27-16-10-21-8-9-24(19-22(21)11-17-27)28-18-6-15-26-13-3-2-4-14-26/h8-9,19,23H,2-7,10-18,20H2,1H3
InChIKeyZLNCTVPWFUXKFV-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.44
Rot. Bonds7

About 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine

3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 58627735) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID58627735
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCCC1CN1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C24H39N3O/c1-25-12-5-7-23(25)20-27-16-10-21-8-9-24(19-22(21)11-17-27)28-18-6-15-26-13-3-2-4-14-26/h8-9,19,23H,2-7,10-18,20H2,1H3
InChIKeyZLNCTVPWFUXKFV-UHFFFAOYSA-N
XLogP3.44
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
CID 11545198
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 68687781
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
1-[(1-methylpiperidin-2-yl)methyl]-4-(2-phenoxyethyl)piperazine
CID 56785924
6-[2-(1-methylpiperidin-2-yl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 21287501
(2S)-1-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 10920923
4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-2,6-dimethylmorpholine
CID 2993602

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 58627735) is 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is CN1CCCC1CN1CCc2ccc(OCCCN3CCCCC3)cc2CC1.
What is the InChIKey of 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ZLNCTVPWFUXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-25-12-5-7-23(25)20-27-16-10-21-8-9-24(19-22(21)11-17-27)28-18-6-15-26-13-3-2-4-14-26/h8-9,19,23H,2-7,10-18,20H2,1H3.
What are the key properties of 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 385.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 58627735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).