[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

C22H25N3O5 — CID 133379436

IUPAC[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1(c2ccccc2)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C22H25N3O5/c1-22(18-5-3-2-4-6-18)16-24(11-14-30-22)19-8-7-17(15-20(19)25(27)28)21(26)23-9-12-29-13-10-23/h2-8,15H,9-14,16H2,1H3
InChIKeyJOWIHYUOPYCLLQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.82
Rot. Bonds4

About [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133379436) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133379436
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1(c2ccccc2)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C22H25N3O5/c1-22(18-5-3-2-4-6-18)16-24(11-14-30-22)19-8-7-17(15-20(19)25(27)28)21(26)23-9-12-29-13-10-23/h2-8,15H,9-14,16H2,1H3
InChIKeyJOWIHYUOPYCLLQ-UHFFFAOYSA-N
XLogP2.82
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
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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Related Compounds

1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
CID 133379432
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
CID 133479228
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
3-[(2R)-2-methyl-2-phenylmorpholine-4-carbonyl]benzoic acid
CID 124688908
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
2-methyl-4-(2-methyl-6-nitrophenyl)-2-phenylmorpholine
CID 133379665
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133379436) is [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is CC1(c2ccccc2)CN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is JOWIHYUOPYCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(18-5-3-2-4-6-18)16-24(11-14-30-22)19-8-7-17(15-20(19)25(27)28)21(26)23-9-12-29-13-10-23/h2-8,15H,9-14,16H2,1H3.
What are the key properties of [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 411.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133379436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).