1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea

C20H25FN8O — CID 69224343

IUPAC1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
SMILESCn1nnnc1-c1cncc(NC(=O)NCCCCNCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN8O/c1-29-19(26-27-28-29)16-12-18(14-23-13-16)25-20(30)24-10-3-2-9-22-11-8-15-4-6-17(21)7-5-15/h4-7,12-14,22H,2-3,8-11H2,1H3,(H2,24,25,30)
InChIKeyMWNARVZTQGAHMN-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.15
Rot. Bonds10

About 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea

1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea (PubChem CID 69224343) has the molecular formula C20H25FN8O and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
PubChem CID69224343
Molecular FormulaC20H25FN8O
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
SMILESCn1nnnc1-c1cncc(NC(=O)NCCCCNCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN8O/c1-29-19(26-27-28-29)16-12-18(14-23-13-16)25-20(30)24-10-3-2-9-22-11-8-15-4-6-17(21)7-5-15/h4-7,12-14,22H,2-3,8-11H2,1H3,(H2,24,25,30)
InChIKeyMWNARVZTQGAHMN-UHFFFAOYSA-N
XLogP2.15
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69112080
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862596
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
CID 69112006
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea
CID 22350233
1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 22350237
1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
CID 22393367

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea (CID 69224343) is 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea is Cn1nnnc1-c1cncc(NC(=O)NCCCCNCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The InChIKey is MWNARVZTQGAHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN8O/c1-29-19(26-27-28-29)16-12-18(14-23-13-16)25-20(30)24-10-3-2-9-22-11-8-15-4-6-17(21)7-5-15/h4-7,12-14,22H,2-3,8-11H2,1H3,(H2,24,25,30).
What are the key properties of 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea has a molecular weight of 412.47 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea is sourced from PubChem (CID 69224343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).