N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C22H27N5O2 — CID 3616347

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C22H27N5O2/c1-2-26-11-13-27(14-12-26)10-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-3-4-6-18(17)24-19/h3-8,15,24H,2,9-14H2,1H3,(H,23,28)(H,25,29)
InChIKeyNPPGXSVMLIEFPJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.36
Rot. Bonds5

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 3616347) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID3616347
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C22H27N5O2/c1-2-26-11-13-27(14-12-26)10-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-3-4-6-18(17)24-19/h3-8,15,24H,2,9-14H2,1H3,(H,23,28)(H,25,29)
InChIKeyNPPGXSVMLIEFPJ-UHFFFAOYSA-N
XLogP2.36
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 3616347) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is CCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is NPPGXSVMLIEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-26-11-13-27(14-12-26)10-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-3-4-6-18(17)24-19/h3-8,15,24H,2,9-14H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 3616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).