1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea

C16H24FN7O — CID 84601059

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea
SMILESCC(C)n1nnnc1-c1ccc(NC(=O)N(C)CCN(C)C)cc1F
InChIInChI=1S/C16H24FN7O/c1-11(2)24-15(19-20-21-24)13-7-6-12(10-14(13)17)18-16(25)23(5)9-8-22(3)4/h6-7,10-11H,8-9H2,1-5H3,(H,18,25)
InChIKeyLEBPTYVHSDOAKU-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.09
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea

1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea (PubChem CID 84601059) has the molecular formula C16H24FN7O and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea
PubChem CID84601059
Molecular FormulaC16H24FN7O
Molecular Weight349.41 g/mol
Exact Mass349.20
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea
SMILESCC(C)n1nnnc1-c1ccc(NC(=O)N(C)CCN(C)C)cc1F
InChIInChI=1S/C16H24FN7O/c1-11(2)24-15(19-20-21-24)13-7-6-12(10-14(13)17)18-16(25)23(5)9-8-22(3)4/h6-7,10-11H,8-9H2,1-5H3,(H,18,25)
InChIKeyLEBPTYVHSDOAKU-UHFFFAOYSA-N
XLogP2.09
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[2-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11156406
1-((1R,2S)-2-(((3-(4-fluorophenyl)propyl)(methyl)amino)methyl)cyclohexyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 11236950
1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)cyclohexyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 11272103
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[4-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11398022
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-methyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289715
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289927
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(S)-1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-urea
CID 44390838
1-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-5-propan-2-ylphenyl]urea
CID 44455484
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)-5-propan-2-ylphenyl]urea
CID 44455485
1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455509
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 44455510
1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 44455511

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea (CID 84601059) is 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea is CC(C)n1nnnc1-c1ccc(NC(=O)N(C)CCN(C)C)cc1F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea?
The InChIKey is LEBPTYVHSDOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN7O/c1-11(2)24-15(19-20-21-24)13-7-6-12(10-14(13)17)18-16(25)23(5)9-8-22(3)4/h6-7,10-11H,8-9H2,1-5H3,(H,18,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea?
1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea has a molecular weight of 349.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1-methylurea is sourced from PubChem (CID 84601059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).