N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H26N4O4 — CID 2946238

IUPACN-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O4/c27-22(18-5-8-20(21(15-18)26(28)29)25-9-1-2-10-25)23-19-6-3-17(4-7-19)16-24-11-13-30-14-12-24/h3-8,15H,1-2,9-14,16H2,(H,23,27)
InChIKeyBXASVFQKBLRSFH-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.28
Rot. Bonds6

About N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 2946238) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID2946238
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O4/c27-22(18-5-8-20(21(15-18)26(28)29)25-9-1-2-10-25)23-19-6-3-17(4-7-19)16-24-11-13-30-14-12-24/h3-8,15H,1-2,9-14,16H2,(H,23,27)
InChIKeyBXASVFQKBLRSFH-UHFFFAOYSA-N
XLogP3.28
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 2946238) is N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BXASVFQKBLRSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-22(18-5-8-20(21(15-18)26(28)29)25-9-1-2-10-25)23-19-6-3-17(4-7-19)16-24-11-13-30-14-12-24/h3-8,15H,1-2,9-14,16H2,(H,23,27).
What are the key properties of N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2946238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).