3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

C19H26FN3O2 — CID 95758277

IUPAC3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)NCCCN(C)c1cccc(F)c1
InChIInChI=1S/C19H26FN3O2/c1-3-11-23(15-18-9-5-13-25-18)19(24)21-10-6-12-22(2)17-8-4-7-16(20)14-17/h1,4,7-8,14,18H,5-6,9-13,15H2,2H3,(H,21,24)/t18-/m1/s1
InChIKeyCRMUKLCEROVYAZ-GOSISDBHSA-N
MW347.43 g/mol
LogP2.48
Rot. Bonds8

About 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (PubChem CID 95758277) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
PubChem CID95758277
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)NCCCN(C)c1cccc(F)c1
InChIInChI=1S/C19H26FN3O2/c1-3-11-23(15-18-9-5-13-25-18)19(24)21-10-6-12-22(2)17-8-4-7-16(20)14-17/h1,4,7-8,14,18H,5-6,9-13,15H2,2H3,(H,21,24)/t18-/m1/s1
InChIKeyCRMUKLCEROVYAZ-GOSISDBHSA-N
XLogP2.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137790
1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea
CID 71878513
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
CID 95765403
1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 78886130
N-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]ethyl]-2-fluorobenzamide
CID 95762744
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339
3-[bis(oxolan-2-ylmethyl)carbamoylamino]-N-(3-fluorophenyl)benzamide
CID 47051038
2-(N-acetyl-3-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113177577
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
4-ethoxy-N-[3-(3-fluoro-N-methylanilino)propyl]-N'-methylpiperidine-1-carboximidamide
CID 111958821

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The IUPAC name of 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (CID 95758277) is 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The canonical SMILES for 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is C#CCN(C[C@H]1CCCO1)C(=O)NCCCN(C)c1cccc(F)c1.
What is the InChIKey of 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The InChIKey is CRMUKLCEROVYAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-3-11-23(15-18-9-5-13-25-18)19(24)21-10-6-12-22(2)17-8-4-7-16(20)14-17/h1,4,7-8,14,18H,5-6,9-13,15H2,2H3,(H,21,24)/t18-/m1/s1.
What are the key properties of 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea has a molecular weight of 347.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 95758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).