N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide

C26H32N4O3 — CID 124992275

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide
SMILESCc1nc2ccc(C(=O)N3CCC[C@@H](CC(=O)NCCOc4ccc(C)c(C)c4)C3)cc2[nH]1
InChIInChI=1S/C26H32N4O3/c1-17-6-8-22(13-18(17)2)33-12-10-27-25(31)14-20-5-4-11-30(16-20)26(32)21-7-9-23-24(15-21)29-19(3)28-23/h6-9,13,15,20H,4-5,10-12,14,16H2,1-3H3,(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyPPJKFJFTEREJGG-FQEVSTJZSA-N
MW448.57 g/mol
LogP3.93
Rot. Bonds7

About N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide

N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide (PubChem CID 124992275) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide
PubChem CID124992275
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide
SMILESCc1nc2ccc(C(=O)N3CCC[C@@H](CC(=O)NCCOc4ccc(C)c(C)c4)C3)cc2[nH]1
InChIInChI=1S/C26H32N4O3/c1-17-6-8-22(13-18(17)2)33-12-10-27-25(31)14-20-5-4-11-30(16-20)26(32)21-7-9-23-24(15-21)29-19(3)28-23/h6-9,13,15,20H,4-5,10-12,14,16H2,1-3H3,(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyPPJKFJFTEREJGG-FQEVSTJZSA-N
XLogP3.93
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]-N-(oxan-4-ylmethyl)acetamide
CID 110085800
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide
CID 124972323
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
N-methyl-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 125013984
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(2-methyl-3H-benzimidazol-5-yl)-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124996331
(2-methyl-3H-benzimidazol-5-yl)-[3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 127246184
(3,4-dimethylphenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643379
4-[[(3S)-1-(3,4-dimethylbenzoyl)piperidin-3-yl]methoxy]-N-propan-2-ylbenzamide
CID 95097911
(6R)-N,1-dimethyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011280
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide (CID 124992275) is N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide is Cc1nc2ccc(C(=O)N3CCC[C@@H](CC(=O)NCCOc4ccc(C)c(C)c4)C3)cc2[nH]1.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide?
The InChIKey is PPJKFJFTEREJGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-6-8-22(13-18(17)2)33-12-10-27-25(31)14-20-5-4-11-30(16-20)26(32)21-7-9-23-24(15-21)29-19(3)28-23/h6-9,13,15,20H,4-5,10-12,14,16H2,1-3H3,(H,27,31)(H,28,29)/t20-/m0/s1.
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-2-[(3S)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124992275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).