1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea

C16H24N4O5 — CID 33480288

IUPAC1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5/c1-11-9-19(10-12(2)25-11)7-6-17-16(21)18-14-5-4-13(24-3)8-15(14)20(22)23/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,17,18,21)/t11-,12-/m0/s1
InChIKeyFHFGNDVLBKHTGE-RYUDHWBXSA-N
MW352.39 g/mol
LogP1.83
Rot. Bonds6

About 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea

1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea (PubChem CID 33480288) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea
PubChem CID33480288
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O5/c1-11-9-19(10-12(2)25-11)7-6-17-16(21)18-14-5-4-13(24-3)8-15(14)20(22)23/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,17,18,21)/t11-,12-/m0/s1
InChIKeyFHFGNDVLBKHTGE-RYUDHWBXSA-N
XLogP1.83
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
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-methoxy-2-nitrophenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 31075821
N-(4-methoxy-2-nitrophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 82017375
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 94162627
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55527475
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 55521788
N-(2,5-dimethoxyphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 739992
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea?
The IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea (CID 33480288) is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea?
The canonical SMILES for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea is COc1ccc(NC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea?
The InChIKey is FHFGNDVLBKHTGE-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-11-9-19(10-12(2)25-11)7-6-17-16(21)18-14-5-4-13(24-3)8-15(14)20(22)23/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,17,18,21)/t11-,12-/m0/s1.
What are the key properties of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea?
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea has a molecular weight of 352.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(4-methoxy-2-nitrophenyl)urea is sourced from PubChem (CID 33480288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).