1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea

C16H24N4O4 — CID 44582263

IUPAC1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea
SMILESCN(C)C(=O)N(CCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N4O4/c1-17(2)16(21)19(8-7-18-9-11-24-12-10-18)13-14-3-5-15(6-4-14)20(22)23/h3-6H,7-13H2,1-2H3
InChIKeyQLSUZHSSOMRYQL-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.41
Rot. Bonds6

About 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea

1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea (PubChem CID 44582263) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea
PubChem CID44582263
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea
SMILESCN(C)C(=O)N(CCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H24N4O4/c1-17(2)16(21)19(8-7-18-9-11-24-12-10-18)13-14-3-5-15(6-4-14)20(22)23/h3-6H,7-13H2,1-2H3
InChIKeyQLSUZHSSOMRYQL-UHFFFAOYSA-N
XLogP1.41
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The IUPAC name of 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea (CID 44582263) is 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea is CN(C)C(=O)N(CCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The InChIKey is QLSUZHSSOMRYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-17(2)16(21)19(8-7-18-9-11-24-12-10-18)13-14-3-5-15(6-4-14)20(22)23/h3-6H,7-13H2,1-2H3.
What are the key properties of 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea has a molecular weight of 336.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 44582263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).