N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide

C25H33ClN2O4 — CID 132719792

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H33ClN2O4/c1-18(24(30)27-25(2,3)4)28(17-19-8-12-21(31-5)13-9-19)23(29)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18H,6-7,16-17H2,1-5H3,(H,27,30)
InChIKeyBESRCGAMHPAILG-UHFFFAOYSA-N
MW461.00 g/mol
LogP4.84
Rot. Bonds10

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 132719792) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID132719792
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H33ClN2O4/c1-18(24(30)27-25(2,3)4)28(17-19-8-12-21(31-5)13-9-19)23(29)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18H,6-7,16-17H2,1-5H3,(H,27,30)
InChIKeyBESRCGAMHPAILG-UHFFFAOYSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.84
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-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132665871
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709167
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132717320
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
N-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100618177
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide (CID 132719792) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CN(C(=O)CCCOc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is BESRCGAMHPAILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-18(24(30)27-25(2,3)4)28(17-19-8-12-21(31-5)13-9-19)23(29)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18H,6-7,16-17H2,1-5H3,(H,27,30).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 461.00 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).