N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C20H27N3O5 — CID 123811502

IUPACN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC1(C)COC(CCCC=NNC(=O)c2ccc(C=CC(=O)NO)cc2)OC1
InChIInChI=1S/C20H27N3O5/c1-20(2)13-27-18(28-14-20)5-3-4-12-21-22-19(25)16-9-6-15(7-10-16)8-11-17(24)23-26/h6-12,18,26H,3-5,13-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPODLBERYCYUVFQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.49
Rot. Bonds8

About N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 123811502) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID123811502
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC NameN-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC1(C)COC(CCCC=NNC(=O)c2ccc(C=CC(=O)NO)cc2)OC1
InChIInChI=1S/C20H27N3O5/c1-20(2)13-27-18(28-14-20)5-3-4-12-21-22-19(25)16-9-6-15(7-10-16)8-11-17(24)23-26/h6-12,18,26H,3-5,13-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPODLBERYCYUVFQ-UHFFFAOYSA-N
XLogP2.49
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-hydroxy-1-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzene-1,4-dicarboxamide
CID 44507925
4-methyl-N-[(E)-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylideneamino]benzamide
CID 176433256
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507024
1-N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507646
N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863795
N-[(E)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863809
N-[(E)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863811
N-[(E)-cyclohexylmethylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863812
N-[(E)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863863
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
CID 123533445
N-(3,7-dimethyloct-6-enylideneamino)-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123710240
(E)-3-[4-[2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]acetyl]phenyl]-N-hydroxyprop-2-enamide
CID 157917969

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 123811502) is N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is CC1(C)COC(CCCC=NNC(=O)c2ccc(C=CC(=O)NO)cc2)OC1.
What is the InChIKey of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is PODLBERYCYUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2)13-27-18(28-14-20)5-3-4-12-21-22-19(25)16-9-6-15(7-10-16)8-11-17(24)23-26/h6-12,18,26H,3-5,13-14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 389.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 123811502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).