[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride

C26H33Cl2N5O5 — CID 68587886

IUPAC[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
SMILESCCn1c(=O)n(C(=O)NCC2CCN(CC(COc3ccc(Cl)cc3)NC(=O)O)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H32ClN5O5.ClH/c1-2-31-22-5-3-4-6-23(22)32(26(31)36)24(33)28-15-18-11-13-30(14-12-18)16-20(29-25(34)35)17-37-21-9-7-19(27)8-10-21;/h3-10,18,20,29H,2,11-17H2,1H3,(H,28,33)(H,34,35);1H
InChIKeyMROVLMIKIYFRLA-UHFFFAOYSA-N
MW566.49 g/mol
LogP3.88
Rot. Bonds9

About [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride

[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride (PubChem CID 68587886) has the molecular formula C26H33Cl2N5O5 and a molecular weight of 566.49 g/mol. Its IUPAC name is [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
PubChem CID68587886
Molecular FormulaC26H33Cl2N5O5
Molecular Weight566.49 g/mol
Exact Mass565.19
IUPAC Name[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
SMILESCCn1c(=O)n(C(=O)NCC2CCN(CC(COc3ccc(Cl)cc3)NC(=O)O)CC2)c2ccccc21.Cl
InChIInChI=1S/C26H32ClN5O5.ClH/c1-2-31-22-5-3-4-6-23(22)32(26(31)36)24(33)28-15-18-11-13-30(14-12-18)16-20(29-25(34)35)17-37-21-9-7-19(27)8-10-21;/h3-10,18,20,29H,2,11-17H2,1H3,(H,28,33)(H,34,35);1H
InChIKeyMROVLMIKIYFRLA-UHFFFAOYSA-N
XLogP3.88
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-N-[[1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-yl]methyl]-2-oxobenzimidazole-1-carboxamide
CID 67368075
N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 68586454
[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid
CID 68586850
benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
CID 68585579
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 16895737
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one
CID 90923938
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
N-[[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927795
(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
N-(1-benzylpyrrolidin-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18156454
2-(4-methylphenoxy)-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]acetamide
CID 110291709

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride?
The IUPAC name of [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride (CID 68587886) is [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride.
What is the SMILES notation for [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride?
The canonical SMILES for [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride is CCn1c(=O)n(C(=O)NCC2CCN(CC(COc3ccc(Cl)cc3)NC(=O)O)CC2)c2ccccc21.Cl.
What is the InChIKey of [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride?
The InChIKey is MROVLMIKIYFRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O5.ClH/c1-2-31-22-5-3-4-6-23(22)32(26(31)36)24(33)28-15-18-11-13-30(14-12-18)16-20(29-25(34)35)17-37-21-9-7-19(27)8-10-21;/h3-10,18,20,29H,2,11-17H2,1H3,(H,28,33)(H,34,35);1H.
What are the key properties of [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride?
[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride has a molecular weight of 566.49 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 68587886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).