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

C27H30N6O — CID 68519546

IUPAC1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1)C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C27H30N6O/c1-3-5-16-33(27(34)28-23-13-9-10-20(4-2)17-23)19-21-14-15-24(22-11-7-6-8-12-22)25(18-21)26-29-31-32-30-26/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,28,34)(H,29,30,31,32)
InChIKeyNNSSYSPRGOPTSH-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.93
Rot. Bonds9

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

1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea (PubChem CID 68519546) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea
PubChem CID68519546
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1)C(=O)Nc1cccc(CC)c1
InChIInChI=1S/C27H30N6O/c1-3-5-16-33(27(34)28-23-13-9-10-20(4-2)17-23)19-21-14-15-24(22-11-7-6-8-12-22)25(18-21)26-29-31-32-30-26/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,28,34)(H,29,30,31,32)
InChIKeyNNSSYSPRGOPTSH-UHFFFAOYSA-N
XLogP5.93
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
CID 68520279
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
CID 69297627
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
(2S)-N-hydroxy-2-(2-methylpropyl)-N'-[(2S)-1-oxo-1-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-phenylpropan-2-yl]propanediamide
CID 91142064

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea (CID 68519546) is 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea is CCCCN(Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1)C(=O)Nc1cccc(CC)c1.
What is the InChIKey of 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The InChIKey is NNSSYSPRGOPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-3-5-16-33(27(34)28-23-13-9-10-20(4-2)17-23)19-21-14-15-24(22-11-7-6-8-12-22)25(18-21)26-29-31-32-30-26/h6-15,17-18H,3-5,16,19H2,1-2H3,(H,28,34)(H,29,30,31,32).
What are the key properties of 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea has a molecular weight of 454.58 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 68519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).