4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide

C17H18ClN3O3 — CID 108878087

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
SMILESCc1cc(OCNC(=O)Nc2ccc(C(N)=O)cc2)cc(C)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-7-14(8-11(2)15(10)18)24-9-20-17(23)21-13-5-3-12(4-6-13)16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H2,20,21,23)
InChIKeyKDVZPPBSMYKMIA-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.21
Rot. Bonds5

About 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide

4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide (PubChem CID 108878087) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
PubChem CID108878087
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
SMILESCc1cc(OCNC(=O)Nc2ccc(C(N)=O)cc2)cc(C)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-7-14(8-11(2)15(10)18)24-9-20-17(23)21-13-5-3-12(4-6-13)16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H2,20,21,23)
InChIKeyKDVZPPBSMYKMIA-UHFFFAOYSA-N
XLogP3.21
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088
4-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]benzamide
CID 19191093
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide (CID 108878087) is 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide is Cc1cc(OCNC(=O)Nc2ccc(C(N)=O)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide?
The InChIKey is KDVZPPBSMYKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-7-14(8-11(2)15(10)18)24-9-20-17(23)21-13-5-3-12(4-6-13)16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H2,20,21,23).
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide?
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide has a molecular weight of 347.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide is sourced from PubChem (CID 108878087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).