N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide

C15H21ClN2O2 — CID 123976320

IUPACN-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide
SMILESC/N=C/N(C)C(Oc1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)13(19)14(18(5)10-17-4)20-12-8-6-11(16)7-9-12/h6-10,14H,1-5H3/b17-10+
InChIKeyNJIODMQNBKOYSK-LICLKQGHSA-N
MW296.80 g/mol
LogP3.25
Rot. Bonds5

About N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide

N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide (PubChem CID 123976320) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide
PubChem CID123976320
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide
SMILESC/N=C/N(C)C(Oc1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)13(19)14(18(5)10-17-4)20-12-8-6-11(16)7-9-12/h6-10,14H,1-5H3/b17-10+
InChIKeyNJIODMQNBKOYSK-LICLKQGHSA-N
XLogP3.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 23171100
[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
CID 21319239
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
2-(4-chlorophenoxy)propanoate
CID 4556388
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54108532
1-chloro-4-[(4-chlorophenoxy)-methoxymethoxy]benzene
CID 154094550
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79290860
(2S)-N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 99643676
2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide?
The IUPAC name of N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide (CID 123976320) is N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide.
What is the SMILES notation for N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide?
The canonical SMILES for N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide is C/N=C/N(C)C(Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.
What is the InChIKey of N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide?
The InChIKey is NJIODMQNBKOYSK-LICLKQGHSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)13(19)14(18(5)10-17-4)20-12-8-6-11(16)7-9-12/h6-10,14H,1-5H3/b17-10+.
What are the key properties of N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide?
N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide has a molecular weight of 296.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenoxy)-3,3-dimethyl-2-oxobutyl]-N,N'-dimethylmethanimidamide is sourced from PubChem (CID 123976320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).