1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C22H26FN7O — CID 69112080

IUPAC1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)NCC2CC2CNCCc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN7O/c1-30-21(27-28-29-30)16-3-2-4-20(12-16)26-22(31)25-14-18-11-17(18)13-24-10-9-15-5-7-19(23)8-6-15/h2-8,12,17-18,24H,9-11,13-14H2,1H3,(H2,25,26,31)
InChIKeyQOAKWEVSQIQKPQ-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.61
Rot. Bonds9

About 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 69112080) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID69112080
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)NCC2CC2CNCCc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN7O/c1-30-21(27-28-29-30)16-3-2-4-20(12-16)26-22(31)25-14-18-11-17(18)13-24-10-9-15-5-7-19(23)8-6-15/h2-8,12,17-18,24H,9-11,13-14H2,1H3,(H2,25,26,31)
InChIKeyQOAKWEVSQIQKPQ-UHFFFAOYSA-N
XLogP2.61
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343
1-[[(2R)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]methylidene]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 163900332
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
N-[4-[[3-(4-fluorophenyl)propyl-methylamino]methyl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]cyclohexyl]propanamide
CID 91389267
4-(4-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide
CID 26124801
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44570581
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
1-[[(1S,2R)-2-[3-(4-fluorophenyl)propyl-methylamino]cyclohexyl]methyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-3-ium-5-yl)phenyl]urea
CID 143051635
1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69488792
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 61177985

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 69112080) is 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is Cn1nnnc1-c1cccc(NC(=O)NCC2CC2CNCCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is QOAKWEVSQIQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-30-21(27-28-29-30)16-3-2-4-20(12-16)26-22(31)25-14-18-11-17(18)13-24-10-9-15-5-7-19(23)8-6-15/h2-8,12,17-18,24H,9-11,13-14H2,1H3,(H2,25,26,31).
What are the key properties of 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 423.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 69112080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).