4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide

C17H22ClN3O2 — CID 3148047

IUPAC4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22)
InChIKeyCEPAVIOSROCKMU-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.21
Rot. Bonds9

About 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 3148047) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID3148047
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22)
InChIKeyCEPAVIOSROCKMU-UHFFFAOYSA-N
XLogP3.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.21
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

2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide
CID 3310979
5-chloro-N-[3-(1H-imidazol-1-yl)propyl]-2-methoxybenzamide
CID 3494964
4-(2,4-dichlorophenoxy)-N-[3-(1H-imidazol-1-yl)propyl]butanamide
CID 2842888
2-(4-chlorophenoxy)-N-[3-(1H-imidazol-1-yl)propyl]-2-methylpropanamide
CID 645577
2-(4-chlorophenoxy)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
CID 6618778
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 25114976
1-[3-(2-allyl-4-chlorophenoxy)propyl]-1H-imidazole oxalate
CID 2923700
1-[4-Chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15916936
1-[5-(4-chloro-2,6-dimethylphenoxy)pentyl]-1H-imidazole
CID 2853222
1-[2-(4-Chloro-2,6-dimethylphenoxy)ethyl]imidazole;hydrochloride
CID 24761429
1-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-1H-imidazole
CID 756647
2-(4-chloro-2-methylphenoxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
CID 2933364

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide (CID 3148047) is 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCCCn1ccnc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is CEPAVIOSROCKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-14-12-15(18)5-6-16(14)23-11-2-4-17(22)20-7-3-9-21-10-8-19-13-21/h5-6,8,10,12-13H,2-4,7,9,11H2,1H3,(H,20,22).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 335.84 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 3148047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).