1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea

C22H31N3O3 — CID 123180543

IUPAC1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
SMILESCCc1cc(CC(N)CNC(=O)NC(C)C)cc(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C22H31N3O3/c1-5-17-11-16(12-18(23)13-24-22(27)25-14(2)3)10-15(4)21(17)28-20-8-6-19(26)7-9-20/h6-11,14,18,26H,5,12-13,23H2,1-4H3,(H2,24,25,27)
InChIKeyFAUKPYCPOHMQRH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea

1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea (PubChem CID 123180543) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
PubChem CID123180543
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
SMILESCCc1cc(CC(N)CNC(=O)NC(C)C)cc(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C22H31N3O3/c1-5-17-11-16(12-18(23)13-24-22(27)25-14(2)3)10-15(4)21(17)28-20-8-6-19(26)7-9-20/h6-11,14,18,26H,5,12-13,23H2,1-4H3,(H2,24,25,27)
InChIKeyFAUKPYCPOHMQRH-UHFFFAOYSA-N
XLogP3.63
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
N-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 123375714
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 70641704
methyl 2-[3-ethyl-4-(4-methoxyphenoxy)-5-methylphenyl]acetate
CID 144504941
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
CID 71185156
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
CID 123979679
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
1-[(5-ethyl-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 110775027
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-methylpropyl)urea
CID 108870958

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea (CID 123180543) is 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea is CCc1cc(CC(N)CNC(=O)NC(C)C)cc(C)c1Oc1ccc(O)cc1.
What is the InChIKey of 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea?
The InChIKey is FAUKPYCPOHMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-17-11-16(12-18(23)13-24-22(27)25-14(2)3)10-15(4)21(17)28-20-8-6-19(26)7-9-20/h6-11,14,18,26H,5,12-13,23H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea?
1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea has a molecular weight of 385.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea is sourced from PubChem (CID 123180543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).