3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea

C22H28N4O5 — CID 42701726

IUPAC3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O5/c1-30-21-6-3-2-5-20(21)23-22(27)25(12-4-11-24-13-15-31-16-14-24)17-18-7-9-19(10-8-18)26(28)29/h2-3,5-10H,4,11-17H2,1H3,(H,23,27)
InChIKeyPEBMEBOTBBXPDF-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds9

About 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea

3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea (PubChem CID 42701726) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
PubChem CID42701726
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O5/c1-30-21-6-3-2-5-20(21)23-22(27)25(12-4-11-24-13-15-31-16-14-24)17-18-7-9-19(10-8-18)26(28)29/h2-3,5-10H,4,11-17H2,1H3,(H,23,27)
InChIKeyPEBMEBOTBBXPDF-UHFFFAOYSA-N
XLogP3.36
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
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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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42706419
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194886
N-(2-aminophenyl)-5-[[(2-methoxyphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carboxamide
CID 59225224
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3457806
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194535
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42708434
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea?
The IUPAC name of 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea (CID 42701726) is 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea is COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea?
The InChIKey is PEBMEBOTBBXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-30-21-6-3-2-5-20(21)23-22(27)25(12-4-11-24-13-15-31-16-14-24)17-18-7-9-19(10-8-18)26(28)29/h2-3,5-10H,4,11-17H2,1H3,(H,23,27).
What are the key properties of 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea?
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea has a molecular weight of 428.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 42701726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).