1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea

C23H25N3O3 — CID 5054756

IUPAC1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C23H25N3O3/c1-15(2)18-12-11-16(3)13-21(18)29-14-22(27)25-26-23(28)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-13,15H,14H2,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyWCZBDSSGFTVLGS-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.50
Rot. Bonds5

About 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea

1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea (PubChem CID 5054756) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea
PubChem CID5054756
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C23H25N3O3/c1-15(2)18-12-11-16(3)13-21(18)29-14-22(27)25-26-23(28)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-13,15H,14H2,1-3H3,(H,25,27)(H2,24,26,28)
InChIKeyWCZBDSSGFTVLGS-UHFFFAOYSA-N
XLogP4.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.50
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

N-(2-acetylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7948552
2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 4863455
(2R)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 7927374
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
2-(2-chlorophenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 24537782
2-(2-methoxyphenyl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 35001550
2-(2-methoxy-4-methylphenoxy)-N-naphthalen-1-ylacetamide
CID 2627702
N-[2-[(2R)-butan-2-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 959796
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)acetamide
CID 7929961
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 7935802
2,6-difluoro-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 36816947
N-(3-bromophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1181239

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea (CID 5054756) is 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea is Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea?
The InChIKey is WCZBDSSGFTVLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(2)18-12-11-16(3)13-21(18)29-14-22(27)25-26-23(28)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-13,15H,14H2,1-3H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea?
1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea has a molecular weight of 391.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-3-naphthalen-1-ylurea is sourced from PubChem (CID 5054756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).