N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C22H27ClN2O4 — CID 132665871

IUPACN-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27ClN2O4/c1-16(22(27)24-2)25(15-17-6-8-18(23)9-7-17)21(26)5-4-14-29-20-12-10-19(28-3)11-13-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyBCOKWWBVGNHBHL-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.67
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132665871) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132665871
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27ClN2O4/c1-16(22(27)24-2)25(15-17-6-8-18(23)9-7-17)21(26)5-4-14-29-20-12-10-19(28-3)11-13-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyBCOKWWBVGNHBHL-UHFFFAOYSA-N
XLogP3.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132719792
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744
4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132763966
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100618177
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641853
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132665871) is N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is BCOKWWBVGNHBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-16(22(27)24-2)25(15-17-6-8-18(23)9-7-17)21(26)5-4-14-29-20-12-10-19(28-3)11-13-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 418.92 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132665871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).