1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea

C16H21F4N3O — CID 100687465

IUPAC1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea
SMILESCN(CCCN1CCCC1)C(=O)NCc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C16H21F4N3O/c1-22(5-4-8-23-6-2-3-7-23)16(24)21-10-11-12(17)9-13(18)15(20)14(11)19/h9H,2-8,10H2,1H3,(H,21,24)
InChIKeyDEXFHPYZRJZKTH-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.87
Rot. Bonds6

About 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea

1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea (PubChem CID 100687465) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea
PubChem CID100687465
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea
SMILESCN(CCCN1CCCC1)C(=O)NCc1c(F)cc(F)c(F)c1F
InChIInChI=1S/C16H21F4N3O/c1-22(5-4-8-23-6-2-3-7-23)16(24)21-10-11-12(17)9-13(18)15(20)14(11)19/h9H,2-8,10H2,1H3,(H,21,24)
InChIKeyDEXFHPYZRJZKTH-UHFFFAOYSA-N
XLogP2.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
1-Benzylimidazolidin-2-one
CID 231403
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
N-benzylpyrrolidine-1-carboxamide
CID 6459037
1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 790168
1-(2-Fluorobenzyl)imidazolidin-2-one
CID 3244179
1-[(4-Fluorophenyl)methyl]imidazolidin-2-one
CID 4168948
1-(4-Methylbenzyl)imidazolidin-2-one
CID 4233133
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
(S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430573
(S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430574
(S)-2-(3-(2,2-difluoroethylamino)propyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430575

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea (CID 100687465) is 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea is CN(CCCN1CCCC1)C(=O)NCc1c(F)cc(F)c(F)c1F.
What is the InChIKey of 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea?
The InChIKey is DEXFHPYZRJZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-22(5-4-8-23-6-2-3-7-23)16(24)21-10-11-12(17)9-13(18)15(20)14(11)19/h9H,2-8,10H2,1H3,(H,21,24).
What are the key properties of 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea?
1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea has a molecular weight of 347.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea is sourced from PubChem (CID 100687465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).