(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide

C16H20ClN3O2 — CID 164637374

IUPAC(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1cnc[nH]1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)15(22-14-6-4-5-12(17)7-14)16(21)20(3)9-13-8-18-10-19-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyNWZGUIHIAMIKQI-HNNXBMFYSA-N
MW321.81 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide

(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide (PubChem CID 164637374) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide
PubChem CID164637374
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1cnc[nH]1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)15(22-14-6-4-5-12(17)7-14)16(21)20(3)9-13-8-18-10-19-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyNWZGUIHIAMIKQI-HNNXBMFYSA-N
XLogP3.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide (CID 164637374) is (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide is CC(C)[C@H](Oc1cccc(Cl)c1)C(=O)N(C)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide?
The InChIKey is NWZGUIHIAMIKQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11(2)15(22-14-6-4-5-12(17)7-14)16(21)20(3)9-13-8-18-10-19-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide?
(2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide has a molecular weight of 321.81 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-(1H-imidazol-5-ylmethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 164637374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).