1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

C19H28FN5O — CID 126431490

IUPAC1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
SMILESCCN1CC[C@@H](CNC(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C19H28FN5O/c1-3-24-9-7-14(13-24)12-21-19(26)25(4-2)10-8-18-22-16-6-5-15(20)11-17(16)23-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m0/s1
InChIKeyLTRRAPSFCKQWBH-AWEZNQCLSA-N
MW361.47 g/mol
LogP2.62
Rot. Bonds7

About 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (PubChem CID 126431490) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
PubChem CID126431490
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
SMILESCCN1CC[C@@H](CNC(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C19H28FN5O/c1-3-24-9-7-14(13-24)12-21-19(26)25(4-2)10-8-18-22-16-6-5-15(20)11-17(16)23-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m0/s1
InChIKeyLTRRAPSFCKQWBH-AWEZNQCLSA-N
XLogP2.62
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The IUPAC name of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea (CID 126431490) is 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The canonical SMILES for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is CCN1CC[C@@H](CNC(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)C1.
What is the InChIKey of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
The InChIKey is LTRRAPSFCKQWBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-3-24-9-7-14(13-24)12-21-19(26)25(4-2)10-8-18-22-16-6-5-15(20)11-17(16)23-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,26)(H,22,23)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea?
1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea has a molecular weight of 361.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea is sourced from PubChem (CID 126431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).