5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide

C22H26N2O4 — CID 90682824

IUPAC5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(=O)N(CCO)CCO)ccc21
InChIInChI=1S/C22H26N2O4/c1-2-3-10-24-20-9-8-16(21(27)23(11-13-25)12-14-26)15-19(20)17-6-4-5-7-18(17)22(24)28/h4-9,15,25-26H,2-3,10-14H2,1H3
InChIKeyQUCKLGRPNCAZPM-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.38
Rot. Bonds8

About 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide

5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide (PubChem CID 90682824) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide.

Molecular Properties

Compound Name5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide
PubChem CID90682824
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(=O)N(CCO)CCO)ccc21
InChIInChI=1S/C22H26N2O4/c1-2-3-10-24-20-9-8-16(21(27)23(11-13-25)12-14-26)15-19(20)17-6-4-5-7-18(17)22(24)28/h4-9,15,25-26H,2-3,10-14H2,1H3
InChIKeyQUCKLGRPNCAZPM-UHFFFAOYSA-N
XLogP2.38
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide?
The IUPAC name of 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide (CID 90682824) is 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide.
What is the SMILES notation for 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide?
The canonical SMILES for 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide is CCCCn1c(=O)c2ccccc2c2cc(C(=O)N(CCO)CCO)ccc21.
What is the InChIKey of 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide?
The InChIKey is QUCKLGRPNCAZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-3-10-24-20-9-8-16(21(27)23(11-13-25)12-14-26)15-19(20)17-6-4-5-7-18(17)22(24)28/h4-9,15,25-26H,2-3,10-14H2,1H3.
What are the key properties of 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide?
5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N,N-bis(2-hydroxyethyl)-6-oxophenanthridine-2-carboxamide is sourced from PubChem (CID 90682824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).