3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea

C16H26N2O4 — CID 110629742

IUPAC3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea
SMILESCCC(C)NC(=O)N(C)CC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H26N2O4/c1-6-11(2)17-16(20)18(3)10-13(19)12-7-8-14(21-4)15(9-12)22-5/h7-9,11,13,19H,6,10H2,1-5H3,(H,17,20)
InChIKeyMRKVQPQCJOSTQG-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.18
Rot. Bonds7

About 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea

3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea (PubChem CID 110629742) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea.

Molecular Properties

Compound Name3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea
PubChem CID110629742
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea
SMILESCCC(C)NC(=O)N(C)CC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H26N2O4/c1-6-11(2)17-16(20)18(3)10-13(19)12-7-8-14(21-4)15(9-12)22-5/h7-9,11,13,19H,6,10H2,1-5H3,(H,17,20)
InChIKeyMRKVQPQCJOSTQG-UHFFFAOYSA-N
XLogP2.18
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,2-dimethyl-3-phenylpropanamide
CID 110629739
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-N,2-dimethylpropanamide
CID 110308894
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(E)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylpent-2-enamide
CID 110308876
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylbenzamide
CID 110291255
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl-methylamino]ethanol
CID 63699776
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea?
The IUPAC name of 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea (CID 110629742) is 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea.
What is the SMILES notation for 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea?
The canonical SMILES for 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea is CCC(C)NC(=O)N(C)CC(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea?
The InChIKey is MRKVQPQCJOSTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-11(2)17-16(20)18(3)10-13(19)12-7-8-14(21-4)15(9-12)22-5/h7-9,11,13,19H,6,10H2,1-5H3,(H,17,20).
What are the key properties of 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea?
3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea has a molecular weight of 310.39 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylurea is sourced from PubChem (CID 110629742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).