N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

C24H29N4O6- — CID 142069720

IUPACN,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(N[O-])c1)N(CCO)CCO
InChIInChI=1S/C24H29N4O6/c29-13-11-27(12-14-30)23(31)17-5-6-22(20(15-17)25-33)26-9-7-19(8-10-26)28-21-4-2-1-3-18(21)16-34-24(28)32/h1-6,15,19,25,29-30H,7-14,16H2/q-1
InChIKeyAKDOSMOPMRRDSB-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.15
Rot. Bonds8

About N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 142069720) has the molecular formula C24H29N4O6- and a molecular weight of 469.52 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
PubChem CID142069720
Molecular FormulaC24H29N4O6-
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC NameN,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(N[O-])c1)N(CCO)CCO
InChIInChI=1S/C24H29N4O6/c29-13-11-27(12-14-30)23(31)17-5-6-22(20(15-17)25-33)26-9-7-19(8-10-26)28-21-4-2-1-3-18(21)16-34-24(28)32/h1-6,15,19,25,29-30H,7-14,16H2/q-1
InChIKeyAKDOSMOPMRRDSB-UHFFFAOYSA-N
XLogP2.15
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 142069720) is N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(N[O-])c1)N(CCO)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The InChIKey is AKDOSMOPMRRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O6/c29-13-11-27(12-14-30)23(31)17-5-6-22(20(15-17)25-33)26-9-7-19(8-10-26)28-21-4-2-1-3-18(21)16-34-24(28)32/h1-6,15,19,25,29-30H,7-14,16H2/q-1.
What are the key properties of N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 469.52 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 142069720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).