[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone

C22H25N3O4 — CID 100906544

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c1-14-13-29-21(16-6-4-3-5-7-16)15(2)24(14)22(26)17-8-11-19(23-18-9-10-18)20(12-17)25(27)28/h3-8,11-12,14-15,18,21,23H,9-10,13H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyYWXMDBGIGIPQLG-PZPWOCDFSA-N
MW395.46 g/mol
LogP4.16
Rot. Bonds5

About [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone

[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone (PubChem CID 100906544) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone
PubChem CID100906544
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c1-14-13-29-21(16-6-4-3-5-7-16)15(2)24(14)22(26)17-8-11-19(23-18-9-10-18)20(12-17)25(27)28/h3-8,11-12,14-15,18,21,23H,9-10,13H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyYWXMDBGIGIPQLG-PZPWOCDFSA-N
XLogP4.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.16
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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Related Compounds

[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 99811132
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 124778522
[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 95333949
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone (CID 100906544) is [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone is C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone?
The InChIKey is YWXMDBGIGIPQLG-PZPWOCDFSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-13-29-21(16-6-4-3-5-7-16)15(2)24(14)22(26)17-8-11-19(23-18-9-10-18)20(12-17)25(27)28/h3-8,11-12,14-15,18,21,23H,9-10,13H2,1-2H3/t14-,15-,21+/m1/s1.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone is sourced from PubChem (CID 100906544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).