3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C17H26N2O4 — CID 95050157

IUPAC3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOCCNC(=O)N(Cc1cccc(OC)c1)C[C@@H]1CCCO1
InChIInChI=1S/C17H26N2O4/c1-21-10-8-18-17(20)19(13-16-7-4-9-23-16)12-14-5-3-6-15(11-14)22-2/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyNWKXLJRCQWRHFH-INIZCTEOSA-N
MW322.41 g/mol
LogP2.03
Rot. Bonds8

About 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95050157) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95050157
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOCCNC(=O)N(Cc1cccc(OC)c1)C[C@@H]1CCCO1
InChIInChI=1S/C17H26N2O4/c1-21-10-8-18-17(20)19(13-16-7-4-9-23-16)12-14-5-3-6-15(11-14)22-2/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyNWKXLJRCQWRHFH-INIZCTEOSA-N
XLogP2.03
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025010
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055429
4,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 86847436
3-amino-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 119753278
N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
CID 44779998
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
N-[(3-methoxyphenyl)methyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1157396

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 95050157) is 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is COCCNC(=O)N(Cc1cccc(OC)c1)C[C@@H]1CCCO1.
What is the InChIKey of 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is NWKXLJRCQWRHFH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-21-10-8-18-17(20)19(13-16-7-4-9-23-16)12-14-5-3-6-15(11-14)22-2/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,18,20)/t16-/m0/s1.
What are the key properties of 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 322.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95050157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).