N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide

C18H20ClN3O3 — CID 108877848

IUPACN-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide
SMILESCC(=O)N(C(=O)NCOc1cc(C)c(Cl)c(C)c1)c1ccc(N)cc1
InChIInChI=1S/C18H20ClN3O3/c1-11-8-16(9-12(2)17(11)19)25-10-21-18(24)22(13(3)23)15-6-4-14(20)5-7-15/h4-9H,10,20H2,1-3H3,(H,21,24)
InChIKeyMPWMKIYQTSPQDG-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.64
Rot. Bonds4

About N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide

N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide (PubChem CID 108877848) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide
PubChem CID108877848
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide
SMILESCC(=O)N(C(=O)NCOc1cc(C)c(Cl)c(C)c1)c1ccc(N)cc1
InChIInChI=1S/C18H20ClN3O3/c1-11-8-16(9-12(2)17(11)19)25-10-21-18(24)22(13(3)23)15-6-4-14(20)5-7-15/h4-9H,10,20H2,1-3H3,(H,21,24)
InChIKeyMPWMKIYQTSPQDG-UHFFFAOYSA-N
XLogP3.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877992
N-(4-aminophenyl)-N-[(4-methylphenyl)methylcarbamoyl]acetamide
CID 108899030
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 43519772
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
N-(4-aminophenyl)-N-[(3-bromophenyl)methylcarbamoyl]acetamide
CID 108898789
1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
CID 108870728
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide?
The IUPAC name of N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide (CID 108877848) is N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide.
What is the SMILES notation for N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide?
The canonical SMILES for N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide is CC(=O)N(C(=O)NCOc1cc(C)c(Cl)c(C)c1)c1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide?
The InChIKey is MPWMKIYQTSPQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-8-16(9-12(2)17(11)19)25-10-21-18(24)22(13(3)23)15-6-4-14(20)5-7-15/h4-9H,10,20H2,1-3H3,(H,21,24).
What are the key properties of N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide?
N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide has a molecular weight of 361.83 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide is sourced from PubChem (CID 108877848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).