N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide

C29H33N3O2 — CID 16967574

IUPACN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
SMILESCc1ccc(OCCCCn2c(C(C)NC(=O)c3ccccc3C)nc3ccccc32)cc1C
InChIInChI=1S/C29H33N3O2/c1-20-15-16-24(19-22(20)3)34-18-10-9-17-32-27-14-8-7-13-26(27)31-28(32)23(4)30-29(33)25-12-6-5-11-21(25)2/h5-8,11-16,19,23H,9-10,17-18H2,1-4H3,(H,30,33)
InChIKeyICUNIUAWEFVUFZ-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.31
Rot. Bonds9

About N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide

N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (PubChem CID 16967574) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
PubChem CID16967574
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
SMILESCc1ccc(OCCCCn2c(C(C)NC(=O)c3ccccc3C)nc3ccccc32)cc1C
InChIInChI=1S/C29H33N3O2/c1-20-15-16-24(19-22(20)3)34-18-10-9-17-32-27-14-8-7-13-26(27)31-28(32)23(4)30-29(33)25-12-6-5-11-21(25)2/h5-8,11-16,19,23H,9-10,17-18H2,1-4H3,(H,30,33)
InChIKeyICUNIUAWEFVUFZ-UHFFFAOYSA-N
XLogP6.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967575
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967582
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965481
N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967564
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963861
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967527
N-[1-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968651
N-[1-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967510
N-[(1S)-1-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 42100714
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009735
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (CID 16967574) is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is Cc1ccc(OCCCCn2c(C(C)NC(=O)c3ccccc3C)nc3ccccc32)cc1C.
What is the InChIKey of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
The InChIKey is ICUNIUAWEFVUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-20-15-16-24(19-22(20)3)34-18-10-9-17-32-27-14-8-7-13-26(27)31-28(32)23(4)30-29(33)25-12-6-5-11-21(25)2/h5-8,11-16,19,23H,9-10,17-18H2,1-4H3,(H,30,33).
What are the key properties of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide?
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 16967574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).