1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid

C17H25ClN2O3 — CID 88536204

IUPAC1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid
SMILESCOc1c(C(C)NC(=O)O)cc(Cl)c(C)c1C1CN(C(C)C)C1
InChIInChI=1S/C17H25ClN2O3/c1-9(2)20-7-12(8-20)15-10(3)14(18)6-13(16(15)23-5)11(4)19-17(21)22/h6,9,11-12,19H,7-8H2,1-5H3,(H,21,22)
InChIKeyACXYJMFLGLEIQK-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.79
Rot. Bonds5

About 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid

1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid (PubChem CID 88536204) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid
PubChem CID88536204
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid
SMILESCOc1c(C(C)NC(=O)O)cc(Cl)c(C)c1C1CN(C(C)C)C1
InChIInChI=1S/C17H25ClN2O3/c1-9(2)20-7-12(8-20)15-10(3)14(18)6-13(16(15)23-5)11(4)19-17(21)22/h6,9,11-12,19H,7-8H2,1-5H3,(H,21,22)
InChIKeyACXYJMFLGLEIQK-UHFFFAOYSA-N
XLogP3.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
CID 89420612
3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 123789560
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 89420684
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenol
CID 84680663
3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 89420884
(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 163961069
(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 139327774
tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 86677811

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid?
The IUPAC name of 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid (CID 88536204) is 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid?
The canonical SMILES for 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid is COc1c(C(C)NC(=O)O)cc(Cl)c(C)c1C1CN(C(C)C)C1.
What is the InChIKey of 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid?
The InChIKey is ACXYJMFLGLEIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-9(2)20-7-12(8-20)15-10(3)14(18)6-13(16(15)23-5)11(4)19-17(21)22/h6,9,11-12,19H,7-8H2,1-5H3,(H,21,22).
What are the key properties of 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid?
1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid has a molecular weight of 340.85 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid is sourced from PubChem (CID 88536204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).