11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C26H34N4O2 — CID 10365639

IUPAC11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C26H34N4O2/c1-2-27-16-8-7-9-20-14-17-29(18-15-20)19-25(31)30-23-12-5-3-10-21(23)26(32)28-22-11-4-6-13-24(22)30/h3-6,10-13,20,27H,2,7-9,14-19H2,1H3,(H,28,32)
InChIKeyCKABNURNABKRSF-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.41
Rot. Bonds8

About 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10365639) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10365639
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C26H34N4O2/c1-2-27-16-8-7-9-20-14-17-29(18-15-20)19-25(31)30-23-12-5-3-10-21(23)26(32)28-22-11-4-6-13-24(22)30/h3-6,10-13,20,27H,2,7-9,14-19H2,1H3,(H,28,32)
InChIKeyCKABNURNABKRSF-UHFFFAOYSA-N
XLogP4.41
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 10365639) is 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.
What is the InChIKey of 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is CKABNURNABKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-2-27-16-8-7-9-20-14-17-29(18-15-20)19-25(31)30-23-12-5-3-10-21(23)26(32)28-22-11-4-6-13-24(22)30/h3-6,10-13,20,27H,2,7-9,14-19H2,1H3,(H,28,32).
What are the key properties of 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 434.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10365639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).