1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea

C20H27N3O — CID 26823613

IUPAC1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea
SMILESCCCCNC(=O)NC1=C(C#N)C(CC)(CC)Cc2ccccc21
InChIInChI=1S/C20H27N3O/c1-4-7-12-22-19(24)23-18-16-11-9-8-10-15(16)13-20(5-2,6-3)17(18)14-21/h8-11H,4-7,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyZLNWYXBCXNOSMT-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.38
Rot. Bonds6

About 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea

1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea (PubChem CID 26823613) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea
PubChem CID26823613
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea
SMILESCCCCNC(=O)NC1=C(C#N)C(CC)(CC)Cc2ccccc21
InChIInChI=1S/C20H27N3O/c1-4-7-12-22-19(24)23-18-16-11-9-8-10-15(16)13-20(5-2,6-3)17(18)14-21/h8-11H,4-7,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyZLNWYXBCXNOSMT-UHFFFAOYSA-N
XLogP4.38
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 4310916
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CID 6465362
N-(3'-cyano-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)propanamide
CID 602873
1-Methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 2832740
4-(4-tert-butylphenyl)-3,5-dimethyl-1H-imidazol-2-one
CID 44455066
Urea, 1-(3-indenyl)-3-propyl-
CID 209743
Urea, 1-(3-indenyl)-3-isopropyl-
CID 209745
Urea, 1-butyl-3-(3-indenyl)-
CID 209749
1-[1-(4-Cyanophenyl)ethyl]-3-cyclopentylurea
CID 45887049
1-[(4-Tert-butylphenyl)methyl]-3-ethylurea
CID 46839246
1-(2-Cyanoethyl)-1-cyclohexyl-3-(1-phenylethyl)urea
CID 172433510
N-{[(3S,4R)-1-(2-cyanobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920984

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea?
The IUPAC name of 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea (CID 26823613) is 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea.
What is the SMILES notation for 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea?
The canonical SMILES for 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea is CCCCNC(=O)NC1=C(C#N)C(CC)(CC)Cc2ccccc21.
What is the InChIKey of 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea?
The InChIKey is ZLNWYXBCXNOSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-7-12-22-19(24)23-18-16-11-9-8-10-15(16)13-20(5-2,6-3)17(18)14-21/h8-11H,4-7,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea?
1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea has a molecular weight of 325.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-cyano-3,3-diethyl-4H-naphthalen-1-yl)urea is sourced from PubChem (CID 26823613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).