4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

C21H26ClN3O3 — CID 55740134

IUPAC4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-15(2)25(3)20(26)17-6-4-16(5-7-17)14-24-21(27)23-12-13-28-19-10-8-18(22)9-11-19/h4-11,15H,12-14H2,1-3H3,(H2,23,24,27)
InChIKeyAEOPTZWBBQJWON-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.70
Rot. Bonds8

About 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55740134) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55740134
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-15(2)25(3)20(26)17-6-4-16(5-7-17)14-24-21(27)23-12-13-28-19-10-8-18(22)9-11-19/h4-11,15H,12-14H2,1-3H3,(H2,23,24,27)
InChIKeyAEOPTZWBBQJWON-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915075
4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611901
4-[[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55636040
1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
CID 47216540
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-chlorophenyl)methyl]urea
CID 112970907
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 112970906
1-[2-(3-methoxyphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 38885483
1-[2-(3,4-dimethylphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112974093
3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea
CID 87000163
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55746394
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55740134) is 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNC(=O)NCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is AEOPTZWBBQJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-15(2)25(3)20(26)17-6-4-16(5-7-17)14-24-21(27)23-12-13-28-19-10-8-18(22)9-11-19/h4-11,15H,12-14H2,1-3H3,(H2,23,24,27).
What are the key properties of 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 403.91 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55740134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).