1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea

C23H31N3O3 — CID 78886130

IUPAC1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)NCCN(C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-25(20-10-4-3-5-11-20)15-14-24-23(27)26(18-21-12-8-16-29-21)17-19-9-6-7-13-22(19)28-2/h3-7,9-11,13,21H,8,12,14-18H2,1-2H3,(H,24,27)
InChIKeyGVYYLNQYGSTXEX-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.52
Rot. Bonds9

About 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea

1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 78886130) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID78886130
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=O)NCCN(C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-25(20-10-4-3-5-11-20)15-14-24-23(27)26(18-21-12-8-16-29-21)17-19-9-6-7-13-22(19)28-2/h3-7,9-11,13,21H,8,12,14-18H2,1-2H3,(H,24,27)
InChIKeyGVYYLNQYGSTXEX-UHFFFAOYSA-N
XLogP3.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55969027
4-amino-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119729693
5-amino-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120623170
2-(cyclopropylmethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729703
2-(2-methoxyethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729719
2-methoxy-6-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 131930751
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
4-ethoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55968249
3-iodo-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967993
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862
4-chloro-N-[4-[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutyl]benzamide
CID 95351794
4-(benzenesulfonylmethyl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55763148

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea (CID 78886130) is 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea is COc1ccccc1CN(CC1CCCO1)C(=O)NCCN(C)c1ccccc1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is GVYYLNQYGSTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-25(20-10-4-3-5-11-20)15-14-24-23(27)26(18-21-12-8-16-29-21)17-19-9-6-7-13-22(19)28-2/h3-7,9-11,13,21H,8,12,14-18H2,1-2H3,(H,24,27).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea?
1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 397.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 78886130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).