3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H38N4O3 — CID 3940788

IUPAC3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(CN(Cc2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)o2)C2CCCCC2)c1
InChIInChI=1S/C32H38N4O3/c1-23-8-7-9-24(20-23)21-35(25-10-3-2-4-11-25)22-27-14-15-30(39-27)31(37)34-18-16-26(17-19-34)36-29-13-6-5-12-28(29)33-32(36)38/h5-9,12-15,20,25-26H,2-4,10-11,16-19,21-22H2,1H3,(H,33,38)
InChIKeyCGRUGBUYSNLQSV-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.04
Rot. Bonds7

About 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3940788) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID3940788
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(CN(Cc2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)o2)C2CCCCC2)c1
InChIInChI=1S/C32H38N4O3/c1-23-8-7-9-24(20-23)21-35(25-10-3-2-4-11-25)22-27-14-15-30(39-27)31(37)34-18-16-26(17-19-34)36-29-13-6-5-12-28(29)33-32(36)38/h5-9,12-15,20,25-26H,2-4,10-11,16-19,21-22H2,1H3,(H,33,38)
InChIKeyCGRUGBUYSNLQSV-UHFFFAOYSA-N
XLogP6.04
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

[5-[[benzyl(cyclohexyl)amino]methyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5198933
ethyl 4-[5-[[cyclohexyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3528580
[5-[[cyclohexyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42750820
[5-[[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5199730
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-[1-[3-methyl-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42789656
3-[1-(6-methyl-3,4-dihydro-2H-chromene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 154839744
3-[1-(5-methyl-3-phenyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 25071397
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
N-cyclohexyl-N-methyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 78819042
3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 52559061

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3940788) is 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(CN(Cc2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)o2)C2CCCCC2)c1.
What is the InChIKey of 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CGRUGBUYSNLQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-23-8-7-9-24(20-23)21-35(25-10-3-2-4-11-25)22-27-14-15-30(39-27)31(37)34-18-16-26(17-19-34)36-29-13-6-5-12-28(29)33-32(36)38/h5-9,12-15,20,25-26H,2-4,10-11,16-19,21-22H2,1H3,(H,33,38).
What are the key properties of 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 526.68 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3940788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).