N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C29H41N3O3 — CID 4098330

IUPACN-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2ccc(NC(C)=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H41N3O3/c1-8-28(4,5)23-14-17-26(25(19-23)29(6,7)9-2)35-18-10-11-27(34)32-30-20-22-12-15-24(16-13-22)31-21(3)33/h12-17,19-20H,8-11,18H2,1-7H3,(H,31,33)(H,32,34)
InChIKeyQPOHSNCMNZQEKP-UHFFFAOYSA-N
MW479.67 g/mol
LogP6.33
Rot. Bonds12

About N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 4098330) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
PubChem CID4098330
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC NameN-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2ccc(NC(C)=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C29H41N3O3/c1-8-28(4,5)23-14-17-26(25(19-23)29(6,7)9-2)35-18-10-11-27(34)32-30-20-22-12-15-24(16-13-22)31-21(3)33/h12-17,19-20H,8-11,18H2,1-7H3,(H,31,33)(H,32,34)
InChIKeyQPOHSNCMNZQEKP-UHFFFAOYSA-N
XLogP6.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
CID 6908227
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
CID 2356722
N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 20559200
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
(2S)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-chloro-4,4-dimethyl-3-oxopentanamide
CID 7072431
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(Z)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]butanamide
CID 6041310
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloro-2-(2,5-dihydroxypyrrol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 54221779
(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide
CID 12525045
4-[1-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]anilino]-2-chloro-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
CID 21436954

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The IUPAC name of N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 4098330) is N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The canonical SMILES for N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)NN=Cc2ccc(NC(C)=O)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
The InChIKey is QPOHSNCMNZQEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-8-28(4,5)23-14-17-26(25(19-23)29(6,7)9-2)35-18-10-11-27(34)32-30-20-22-12-15-24(16-13-22)31-21(3)33/h12-17,19-20H,8-11,18H2,1-7H3,(H,31,33)(H,32,34).
What are the key properties of N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 479.67 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 4098330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).