1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea

C20H23N3O5 — CID 60501793

IUPAC1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-27-19-10-3-2-6-15(19)13-22(14-18-9-5-11-28-18)20(24)21-16-7-4-8-17(12-16)23(25)26/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,21,24)
InChIKeyKTOXKQSWITWIQT-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.82
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea

1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 60501793) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID60501793
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-27-19-10-3-2-6-15(19)13-22(14-18-9-5-11-28-18)20(24)21-16-7-4-8-17(12-16)23(25)26/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,21,24)
InChIKeyKTOXKQSWITWIQT-UHFFFAOYSA-N
XLogP3.82
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.82
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'}

Analyze 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-hydroxyphenyl)methyl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95303946
2-methoxy-6-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 131930751
3-[3-(2-methoxyphenyl)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-propylurea
CID 125169984
3-iodo-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967993
2-(cyclopropylmethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729703
N-[4-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]acetamide
CID 51497374
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55969031
1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 78886130
N-[3-[[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]pyridine-4-carboxamide
CID 52512224
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 87018083
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea (CID 60501793) is 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccccc1CN(CC1CCCO1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is KTOXKQSWITWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-27-19-10-3-2-6-15(19)13-22(14-18-9-5-11-28-18)20(24)21-16-7-4-8-17(12-16)23(25)26/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,21,24).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 385.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 60501793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).