1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea

C23H30N6O — CID 68516464

IUPAC1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCNC(=O)N(CCCC)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H30N6O/c1-3-5-15-24-23(30)29(16-6-4-2)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)22-25-27-28-26-22/h7-14H,3-6,15-17H2,1-2H3,(H,24,30)(H,25,26,27,28)
InChIKeyNETOFWKJBRGPAG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.65
Rot. Bonds10

About 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea

1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (PubChem CID 68516464) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
PubChem CID68516464
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCNC(=O)N(CCCC)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H30N6O/c1-3-5-15-24-23(30)29(16-6-4-2)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)22-25-27-28-26-22/h7-14H,3-6,15-17H2,1-2H3,(H,24,30)(H,25,26,27,28)
InChIKeyNETOFWKJBRGPAG-UHFFFAOYSA-N
XLogP4.65
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165909
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
CID 69297627
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165860
3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
CID 68520279
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (CID 68516464) is 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is CCCCNC(=O)N(CCCC)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The InChIKey is NETOFWKJBRGPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-5-15-24-23(30)29(16-6-4-2)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)22-25-27-28-26-22/h7-14H,3-6,15-17H2,1-2H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea has a molecular weight of 406.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 68516464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).