1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea

C15H23N3O5 — CID 126797941

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea
SMILESCc1c(NC(=O)N(CCOCCO)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-11(2)17(7-9-23-10-8-19)15(20)16-13-5-4-6-14(12(13)3)18(21)22/h4-6,11,19H,7-10H2,1-3H3,(H,16,20)
InChIKeyHHLWMLRPECGQIZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.15
Rot. Bonds8

About 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea

1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea (PubChem CID 126797941) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea
PubChem CID126797941
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea
SMILESCc1c(NC(=O)N(CCOCCO)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5/c1-11(2)17(7-9-23-10-8-19)15(20)16-13-5-4-6-14(12(13)3)18(21)22/h4-6,11,19H,7-10H2,1-3H3,(H,16,20)
InChIKeyHHLWMLRPECGQIZ-UHFFFAOYSA-N
XLogP2.15
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
CID 126809619
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111107456
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-(2-methoxyethoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 103606726
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 82938747
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-(4-iodophenoxy)-N-(2-methyl-3-nitrophenyl)propanamide
CID 17358897
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 110906774
(2-methyl-3-nitrophenyl)urea
CID 22416531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea (CID 126797941) is 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea is Cc1c(NC(=O)N(CCOCCO)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The InChIKey is HHLWMLRPECGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-11(2)17(7-9-23-10-8-19)15(20)16-13-5-4-6-14(12(13)3)18(21)22/h4-6,11,19H,7-10H2,1-3H3,(H,16,20).
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea?
1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea has a molecular weight of 325.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 126797941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).