N-benzhydryl-5-morpholin-4-yl-2-nitroaniline

C23H23N3O3 — CID 2870770

IUPACN-benzhydryl-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-26(28)22-12-11-20(25-13-15-29-16-14-25)17-21(22)24-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23-24H,13-16H2
InChIKeyGWLXXKFCXCTZJW-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.63
Rot. Bonds6

About N-benzhydryl-5-morpholin-4-yl-2-nitroaniline

N-benzhydryl-5-morpholin-4-yl-2-nitroaniline (PubChem CID 2870770) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-benzhydryl-5-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound NameN-benzhydryl-5-morpholin-4-yl-2-nitroaniline
PubChem CID2870770
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-benzhydryl-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-26(28)22-12-11-20(25-13-15-29-16-14-25)17-21(22)24-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23-24H,13-16H2
InChIKeyGWLXXKFCXCTZJW-UHFFFAOYSA-N
XLogP4.63
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-morpholin-4-yl-2-nitroaniline?
The IUPAC name of N-benzhydryl-5-morpholin-4-yl-2-nitroaniline (CID 2870770) is N-benzhydryl-5-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for N-benzhydryl-5-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for N-benzhydryl-5-morpholin-4-yl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCOCC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-5-morpholin-4-yl-2-nitroaniline?
The InChIKey is GWLXXKFCXCTZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-26(28)22-12-11-20(25-13-15-29-16-14-25)17-21(22)24-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23-24H,13-16H2.
What are the key properties of N-benzhydryl-5-morpholin-4-yl-2-nitroaniline?
N-benzhydryl-5-morpholin-4-yl-2-nitroaniline has a molecular weight of 389.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 2870770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).