butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H36ClN3O4 — CID 110168472

IUPACbutan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCO.Cc1ccc(OCC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O3.C4H10O/c1-15-6-7-21(18(23)12-15)29-14-17(27)13-25-10-8-16(9-11-25)26-20-5-3-2-4-19(20)24-22(26)28;1-2-3-4-5/h2-7,12,16-17,27H,8-11,13-14H2,1H3,(H,24,28);5H,2-4H2,1H3
InChIKeyMRLXEKHXTAVQCB-UHFFFAOYSA-N
MW490.04 g/mol
LogP4.15
Rot. Bonds8

About butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 110168472) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Namebutan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID110168472
Molecular FormulaC26H36ClN3O4
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Namebutan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCO.Cc1ccc(OCC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O3.C4H10O/c1-15-6-7-21(18(23)12-15)29-14-17(27)13-25-10-8-16(9-11-25)26-20-5-3-2-4-19(20)24-22(26)28;1-2-3-4-5/h2-7,12,16-17,27H,8-11,13-14H2,1H3,(H,24,28);5H,2-4H2,1H3
InChIKeyMRLXEKHXTAVQCB-UHFFFAOYSA-N
XLogP4.15
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[2-hydroxy-3-(oxan-4-yloxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126785090
1-[4-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propoxy]phenyl]-3-methylurea;methanol
CID 110168420
3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168481
[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 102438051
3-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168464
3-[1-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126772981
3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid
CID 110168486
6-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 90839649
3-[1-(2-hydroxy-2-naphthalen-2-ylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915864
3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 46631964
3-[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55432764

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 110168472) is butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCO.Cc1ccc(OCC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is MRLXEKHXTAVQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3.C4H10O/c1-15-6-7-21(18(23)12-15)29-14-17(27)13-25-10-8-16(9-11-25)26-20-5-3-2-4-19(20)24-22(26)28;1-2-3-4-5/h2-7,12,16-17,27H,8-11,13-14H2,1H3,(H,24,28);5H,2-4H2,1H3.
What are the key properties of butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 490.04 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;3-[1-[3-(2-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110168472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).