1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

C22H29N7O — CID 143448051

IUPAC1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1ccc(CN(C)CCCCNC(=O)Nc2cccc(-n3nnnc3C)c2)cc1
InChIInChI=1S/C22H29N7O/c1-17-9-11-19(12-10-17)16-28(3)14-5-4-13-23-22(30)24-20-7-6-8-21(15-20)29-18(2)25-26-27-29/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,23,24,30)
InChIKeyDKNQZWGYMXEENK-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.31
Rot. Bonds9

About 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 143448051) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID143448051
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1ccc(CN(C)CCCCNC(=O)Nc2cccc(-n3nnnc3C)c2)cc1
InChIInChI=1S/C22H29N7O/c1-17-9-11-19(12-10-17)16-28(3)14-5-4-13-23-22(30)24-20-7-6-8-21(15-20)29-18(2)25-26-27-29/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,23,24,30)
InChIKeyDKNQZWGYMXEENK-UHFFFAOYSA-N
XLogP3.31
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-difluorophenyl)ethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 75463706
1-[3-(5-methyltetrazol-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 72875346
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 86988801
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946045
3-(cyclopropylamino)-N-[3-(5-methyltetrazol-1-yl)phenyl]propanamide
CID 60866406
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946446
2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 18717027
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122078184
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
(2R)-2-amino-4-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 104902927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (CID 143448051) is 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is Cc1ccc(CN(C)CCCCNC(=O)Nc2cccc(-n3nnnc3C)c2)cc1.
What is the InChIKey of 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is DKNQZWGYMXEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-17-9-11-19(12-10-17)16-28(3)14-5-4-13-23-22(30)24-20-7-6-8-21(15-20)29-18(2)25-26-27-29/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,23,24,30).
What are the key properties of 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 407.52 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 143448051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).