N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C30H42N4O4 — CID 68586454

IUPACN-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NCC2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H42N4O4/c1-21(2)33-26-8-6-7-9-27(26)34(29(33)37)28(36)31-18-22-14-16-32(17-15-22)19-24(35)20-38-25-12-10-23(11-13-25)30(3,4)5/h6-13,21-22,24,35H,14-20H2,1-5H3,(H,31,36)
InChIKeyRULLTXZYKNZUAX-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.39
Rot. Bonds8

About N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 68586454) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID68586454
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC NameN-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NCC2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H42N4O4/c1-21(2)33-26-8-6-7-9-27(26)34(29(33)37)28(36)31-18-22-14-16-32(17-15-22)19-24(35)20-38-25-12-10-23(11-13-25)30(3,4)5/h6-13,21-22,24,35H,14-20H2,1-5H3,(H,31,36)
InChIKeyRULLTXZYKNZUAX-UHFFFAOYSA-N
XLogP4.39
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide 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
benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
CID 68585579
[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid
CID 68586850
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716
[1-(4-fluorophenyl)-1-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propyl] carbamate
CID 90733218
[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
CID 68587886
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperidine-4-carboxamide
CID 3519556
(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
CID 97307841
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
CID 32526909
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 68586454) is N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is CC(C)n1c(=O)n(C(=O)NCC2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)c2ccccc21.
What is the InChIKey of N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is RULLTXZYKNZUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-21(2)33-26-8-6-7-9-27(26)34(29(33)37)28(36)31-18-22-14-16-32(17-15-22)19-24(35)20-38-25-12-10-23(11-13-25)30(3,4)5/h6-13,21-22,24,35H,14-20H2,1-5H3,(H,31,36).
What are the key properties of N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 68586454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).