N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

C23H31N3O4 — CID 58536943

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
SMILESCOC(C)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1
InChIInChI=1S/C23H31N3O4/c1-23(30-3,20-10-7-8-16-24-20)19-14-12-18(13-15-19)22(28)26(2)17-9-5-4-6-11-21(27)25-29/h7-8,10,12-16,29H,4-6,9,11,17H2,1-3H3,(H,25,27)
InChIKeyWXDBORIDXBWYQX-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.52
Rot. Bonds11

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide (PubChem CID 58536943) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
PubChem CID58536943
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
SMILESCOC(C)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1
InChIInChI=1S/C23H31N3O4/c1-23(30-3,20-10-7-8-16-24-20)19-14-12-18(13-15-19)22(28)26(2)17-9-5-4-6-11-21(27)25-29/h7-8,10,12-16,29H,4-6,9,11,17H2,1-3H3,(H,25,27)
InChIKeyWXDBORIDXBWYQX-UHFFFAOYSA-N
XLogP3.52
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
CID 53339180
4-[bis(3-fluorophenyl)-methoxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
CID 58536971
9-[4-[(4-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 58536963
N-methyl-N-[7-(methylamino)-7-oxoheptyl]-4-(N-phenylanilino)benzamide
CID 90163549
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
CID 3310322
5-[(2-methyl-2-pyridin-2-ylpropyl)amino]-5-oxopentanoic acid
CID 115163912
7-[(4-butylphenyl)sulfonyl-pyridin-2-ylamino]-N-hydroxyheptanamide
CID 141300682
N-methyl-N-[2-(1-phenyl-1-pyridin-2-ylethoxy)ethyl]nitrous amide
CID 171390106
N-hydroxy-7-[(4-propan-2-ylphenyl)sulfonyl-pyridin-2-ylamino]heptanamide
CID 141300681
butanedioate;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 23617069
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
methyl (2R)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 25225123

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide (CID 58536943) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide is COC(C)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
The InChIKey is WXDBORIDXBWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(30-3,20-10-7-8-16-24-20)19-14-12-18(13-15-19)22(28)26(2)17-9-5-4-6-11-21(27)25-29/h7-8,10,12-16,29H,4-6,9,11,17H2,1-3H3,(H,25,27).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide is sourced from PubChem (CID 58536943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).