8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide

C23H31N5O — CID 20585883

IUPAC8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
SMILES[H]/N=C(\N)N1CCCc2ccc(OCC3(C)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H31N5O/c1-23(8-13-27(14-9-23)20-6-10-26-11-7-20)17-29-21-5-4-18-3-2-12-28(22(24)25)16-19(18)15-21/h4-7,10-11,15H,2-3,8-9,12-14,16-17H2,1H3,(H3,24,25)
InChIKeySOUNKBLRVJMUPR-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.41
Rot. Bonds4

About 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide

8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide (PubChem CID 20585883) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide.

Molecular Properties

Compound Name8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
PubChem CID20585883
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
SMILES[H]/N=C(\N)N1CCCc2ccc(OCC3(C)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H31N5O/c1-23(8-13-27(14-9-23)20-6-10-26-11-7-20)17-29-21-5-4-18-3-2-12-28(22(24)25)16-19(18)15-21/h4-7,10-11,15H,2-3,8-9,12-14,16-17H2,1H3,(H3,24,25)
InChIKeySOUNKBLRVJMUPR-UHFFFAOYSA-N
XLogP3.41
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide?
The IUPAC name of 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide (CID 20585883) is 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide.
What is the SMILES notation for 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide?
The canonical SMILES for 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide is [H]/N=C(\N)N1CCCc2ccc(OCC3(C)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide?
The InChIKey is SOUNKBLRVJMUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-23(8-13-27(14-9-23)20-6-10-26-11-7-20)17-29-21-5-4-18-3-2-12-28(22(24)25)16-19(18)15-21/h4-7,10-11,15H,2-3,8-9,12-14,16-17H2,1H3,(H3,24,25).
What are the key properties of 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide?
8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide has a molecular weight of 393.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methyl-1-pyridin-4-ylpiperidin-4-yl)methoxy]-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide is sourced from PubChem (CID 20585883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).