N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide

C21H25ClN2O3 — CID 18209020

IUPACN-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)NCCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN2O3/c1-16-5-4-6-17(15-16)21(26)24-13-11-20(25)23-12-2-3-14-27-19-9-7-18(22)8-10-19/h4-10,15H,2-3,11-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyNNTIGIWKMDJXHZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.74
Rot. Bonds10

About N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide

N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide (PubChem CID 18209020) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
PubChem CID18209020
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)NCCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN2O3/c1-16-5-4-6-17(15-16)21(26)24-13-11-20(25)23-12-2-3-14-27-19-9-7-18(22)8-10-19/h4-10,15H,2-3,11-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyNNTIGIWKMDJXHZ-UHFFFAOYSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.74
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

N-[2-(4-chlorophenoxy)ethyl]-3-methylbenzamide
CID 2302635
3-methyl-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108541759
N-[4-(4-chlorophenoxy)butyl]-3-iodobenzamide
CID 16567606
3-methyl-N-[2-oxo-2-(3-phenoxypropylamino)ethyl]benzamide
CID 51241490
4-(4-chlorophenyl)-N-[3-(3-methylphenoxy)propyl]-4-oxobutanamide
CID 27039880
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
N-[3-(4-ethoxyanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191376
N'-[2-(4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 732324
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
3-fluoro-N-[2-[4-(4-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541666
N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18113511
4-chloro-N-[4-oxo-4-(2-phenoxyethylamino)butyl]benzamide
CID 26903822

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide (CID 18209020) is N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCC(=O)NCCCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide?
The InChIKey is NNTIGIWKMDJXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-16-5-4-6-17(15-16)21(26)24-13-11-20(25)23-12-2-3-14-27-19-9-7-18(22)8-10-19/h4-10,15H,2-3,11-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide?
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide has a molecular weight of 388.90 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 18209020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).