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

C22H35N3O2 — CID 10090759

IUPAC7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCC(C)NC(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIInChI=1S/C22H35N3O2/c1-18(2)23-22(26)25-14-6-8-19-16-21(10-9-20(19)17-25)27-15-7-13-24-11-4-3-5-12-24/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,23,26)
InChIKeyZSWBEXROVVAQGI-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.81
Rot. Bonds6

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

7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (PubChem CID 10090759) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.

Molecular Properties

Compound Name7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
PubChem CID10090759
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCC(C)NC(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIInChI=1S/C22H35N3O2/c1-18(2)23-22(26)25-14-6-8-19-16-21(10-9-20(19)17-25)27-15-7-13-24-11-4-3-5-12-24/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,23,26)
InChIKeyZSWBEXROVVAQGI-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The IUPAC name of 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (CID 10090759) is 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.
What is the SMILES notation for 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The canonical SMILES for 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is CC(C)NC(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1.
What is the InChIKey of 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The InChIKey is ZSWBEXROVVAQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-18(2)23-22(26)25-14-6-8-19-16-21(10-9-20(19)17-25)27-15-7-13-24-11-4-3-5-12-24/h9-10,16,18H,3-8,11-15,17H2,1-2H3,(H,23,26).
What are the key properties of 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-piperidin-1-ylpropoxy)-N-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is sourced from PubChem (CID 10090759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).