N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C25H31Cl2N3O2 — CID 11754733

IUPACN-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C25H31Cl2N3O2/c26-23-8-6-21(18-24(23)27)28-25(31)30-14-9-19-5-7-22(17-20(19)10-15-30)32-16-4-13-29-11-2-1-3-12-29/h5-8,17-18H,1-4,9-16H2,(H,28,31)
InChIKeyAPQZEKKGBCHLJB-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.88
Rot. Bonds6

About N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 11754733) has the molecular formula C25H31Cl2N3O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID11754733
Molecular FormulaC25H31Cl2N3O2
Molecular Weight476.45 g/mol
Exact Mass475.18
IUPAC NameN-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C25H31Cl2N3O2/c26-23-8-6-21(18-24(23)27)28-25(31)30-14-9-19-5-7-22(17-20(19)10-15-30)32-16-4-13-29-11-2-1-3-12-29/h5-8,17-18H,1-4,9-16H2,(H,28,31)
InChIKeyAPQZEKKGBCHLJB-UHFFFAOYSA-N
XLogP5.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 152646882
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
N-(3,4-dichlorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162377008
N-(3,4-dichlorophenyl)-6-fluoro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 162376975
1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]pyrrolidine
CID 2581947

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 11754733) is N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is APQZEKKGBCHLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O2/c26-23-8-6-21(18-24(23)27)28-25(31)30-14-9-19-5-7-22(17-20(19)10-15-30)32-16-4-13-29-11-2-1-3-12-29/h5-8,17-18H,1-4,9-16H2,(H,28,31).
What are the key properties of N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 11754733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).