1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea

C22H28FN3O3 — CID 60543893

IUPAC1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(OC(C)C)cc1)NC(=O)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(2)29-20-12-8-17(9-13-20)5-4-16(3)24-22(28)26-25-21(27)14-18-6-10-19(23)11-7-18/h6-13,15-16H,4-5,14H2,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyHNJKJHCPGDHLKW-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.51
Rot. Bonds8

About 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea

1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea (PubChem CID 60543893) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
PubChem CID60543893
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(OC(C)C)cc1)NC(=O)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(2)29-20-12-8-17(9-13-20)5-4-16(3)24-22(28)26-25-21(27)14-18-6-10-19(23)11-7-18/h6-13,15-16H,4-5,14H2,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyHNJKJHCPGDHLKW-UHFFFAOYSA-N
XLogP3.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
CID 60544210
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
2-(methylamino)-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]acetamide
CID 119720978
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9368009
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832
2-(4-fluorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 132654154
1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563
1-(4-hydroxycyclohexyl)-3-[(2R)-4-(4-propan-2-yloxyphenyl)butan-2-yl]urea
CID 94650228
N'-[2-(3-bromo-4-fluorophenyl)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 55857189
N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]-2-pyrazol-1-ylacetamide
CID 94797701
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 33158981
N'-[2-(4-fluorophenyl)acetyl]-2-methylbutanehydrazide
CID 47141193

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea (CID 60543893) is 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea is CC(CCc1ccc(OC(C)C)cc1)NC(=O)NNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea?
The InChIKey is HNJKJHCPGDHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-15(2)29-20-12-8-17(9-13-20)5-4-16(3)24-22(28)26-25-21(27)14-18-6-10-19(23)11-7-18/h6-13,15-16H,4-5,14H2,1-3H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea?
1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea has a molecular weight of 401.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)acetyl]amino]-3-[4-(4-propan-2-yloxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 60543893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).