1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

C16H21N3O4 — CID 47850580

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2c(C)noc2C)cc1OC
InChIInChI=1S/C16H21N3O4/c1-10-13(11(2)23-19-10)9-18-16(20)17-8-12-5-6-14(21-3)15(7-12)22-4/h5-7H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyGZEAEZVPFHYWEC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.31
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 47850580) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
PubChem CID47850580
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2c(C)noc2C)cc1OC
InChIInChI=1S/C16H21N3O4/c1-10-13(11(2)23-19-10)9-18-16(20)17-8-12-5-6-14(21-3)15(7-12)22-4/h5-7H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyGZEAEZVPFHYWEC-UHFFFAOYSA-N
XLogP2.31
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 52793572
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]urea
CID 167785125
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]acetamide
CID 46470607
5-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 75459956
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766233
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 47959232
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
N-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methylamino]ethyl]-2-methylpropanamide
CID 32665756
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9269043
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)urea
CID 47856555
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3,4-dimethoxybenzamide
CID 110646263

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (CID 47850580) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is COc1ccc(CNC(=O)NCc2c(C)noc2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The InChIKey is GZEAEZVPFHYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10-13(11(2)23-19-10)9-18-16(20)17-8-12-5-6-14(21-3)15(7-12)22-4/h5-7H,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 319.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 47850580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).