N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

C27H38N2O4 — CID 132718133

IUPACN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O4/c1-6-21(4)28-27(31)25(7-2)29(19-22-10-8-11-24(18-22)32-5)26(30)12-9-17-33-23-15-13-20(3)14-16-23/h8,10-11,13-16,18,21,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31)
InChIKeyVJPVVIAVPQPNDC-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.88
Rot. Bonds13

About N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (PubChem CID 132718133) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
PubChem CID132718133
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H38N2O4/c1-6-21(4)28-27(31)25(7-2)29(19-22-10-8-11-24(18-22)32-5)26(30)12-9-17-33-23-15-13-20(3)14-16-23/h8,10-11,13-16,18,21,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31)
InChIKeyVJPVVIAVPQPNDC-UHFFFAOYSA-N
XLogP4.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.88
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

2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132714136
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132733982
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132945433
2-[4-(4-chlorophenoxy)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132723651
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096163
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 132714191
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125087200
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125087198

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (CID 132718133) is N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The InChIKey is VJPVVIAVPQPNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-6-21(4)28-27(31)25(7-2)29(19-22-10-8-11-24(18-22)32-5)26(30)12-9-17-33-23-15-13-20(3)14-16-23/h8,10-11,13-16,18,21,25H,6-7,9,12,17,19H2,1-5H3,(H,28,31).
What are the key properties of N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide has a molecular weight of 454.61 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 132718133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).