3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea

C21H36FN5O — CID 52989820

IUPAC3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea
SMILESCCN(CC)CC(C)NC(=O)N(C)CCCC1CC(c2cccc(F)c2)NN1
InChIInChI=1S/C21H36FN5O/c1-5-27(6-2)15-16(3)23-21(28)26(4)12-8-11-19-14-20(25-24-19)17-9-7-10-18(22)13-17/h7,9-10,13,16,19-20,24-25H,5-6,8,11-12,14-15H2,1-4H3,(H,23,28)
InChIKeyJYMCPFRZPXUUPW-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.89
Rot. Bonds10

About 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea

3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea (PubChem CID 52989820) has the molecular formula C21H36FN5O and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea
PubChem CID52989820
Molecular FormulaC21H36FN5O
Molecular Weight393.55 g/mol
Exact Mass393.29
IUPAC Name3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea
SMILESCCN(CC)CC(C)NC(=O)N(C)CCCC1CC(c2cccc(F)c2)NN1
InChIInChI=1S/C21H36FN5O/c1-5-27(6-2)15-16(3)23-21(28)26(4)12-8-11-19-14-20(25-24-19)17-9-7-10-18(22)13-17/h7,9-10,13,16,19-20,24-25H,5-6,8,11-12,14-15H2,1-4H3,(H,23,28)
InChIKeyJYMCPFRZPXUUPW-UHFFFAOYSA-N
XLogP2.89
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea?
The IUPAC name of 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea (CID 52989820) is 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea.
What is the SMILES notation for 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea?
The canonical SMILES for 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea is CCN(CC)CC(C)NC(=O)N(C)CCCC1CC(c2cccc(F)c2)NN1.
What is the InChIKey of 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea?
The InChIKey is JYMCPFRZPXUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O/c1-5-27(6-2)15-16(3)23-21(28)26(4)12-8-11-19-14-20(25-24-19)17-9-7-10-18(22)13-17/h7,9-10,13,16,19-20,24-25H,5-6,8,11-12,14-15H2,1-4H3,(H,23,28).
What are the key properties of 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea?
3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea has a molecular weight of 393.55 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)propan-2-yl]-1-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-1-methylurea is sourced from PubChem (CID 52989820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).