1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

C21H24N4O3 — CID 97454274

IUPAC1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCc1nc2ccc(CNC(=O)Nc3ccc(OC[C@@H]4CCCO4)cc3)cc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-14-23-19-9-4-15(11-20(19)24-14)12-22-21(26)25-16-5-7-17(8-6-16)28-13-18-3-2-10-27-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)(H2,22,25,26)/t18-/m0/s1
InChIKeyKCWVPYPPTYXWQM-SFHVURJKSA-N
MW380.45 g/mol
LogP3.75
Rot. Bonds6

About 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (PubChem CID 97454274) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
PubChem CID97454274
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCc1nc2ccc(CNC(=O)Nc3ccc(OC[C@@H]4CCCO4)cc3)cc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-14-23-19-9-4-15(11-20(19)24-14)12-22-21(26)25-16-5-7-17(8-6-16)28-13-18-3-2-10-27-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)(H2,22,25,26)/t18-/m0/s1
InChIKeyKCWVPYPPTYXWQM-SFHVURJKSA-N
XLogP3.75
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea with MolForge

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)-3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]urea
CID 94078517
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]urea
CID 97438214
1-cyclohexyl-3-[(2-methyl-3H-benzimidazol-5-yl)methyl]urea
CID 110775448
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-[4-(oxolan-2-ylmethoxy)phenyl]urea
CID 118790558
3-[[[4-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 118768775
1-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97435833
4-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172671485
5-methyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 94025887
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97444546
1-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94025132

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (CID 97454274) is 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is Cc1nc2ccc(CNC(=O)Nc3ccc(OC[C@@H]4CCCO4)cc3)cc2[nH]1.
What is the InChIKey of 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The InChIKey is KCWVPYPPTYXWQM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-23-19-9-4-15(11-20(19)24-14)12-22-21(26)25-16-5-7-17(8-6-16)28-13-18-3-2-10-27-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)(H2,22,25,26)/t18-/m0/s1.
What are the key properties of 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3H-benzimidazol-5-yl)methyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 97454274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).