N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide

C22H35N3O5 — CID 16751773

IUPACN-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide
SMILESO=C(CCC(=O)NC(CO)CO)NCCCCCCCCNC(=O)c1ccccc1
InChIInChI=1S/C22H35N3O5/c26-16-19(17-27)25-21(29)13-12-20(28)23-14-8-3-1-2-4-9-15-24-22(30)18-10-6-5-7-11-18/h5-7,10-11,19,26-27H,1-4,8-9,12-17H2,(H,23,28)(H,24,30)(H,25,29)
InChIKeyIGZYMOQGRIQJGZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.12
Rot. Bonds16

About N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide

N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide (PubChem CID 16751773) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide.

Molecular Properties

Compound NameN-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide
PubChem CID16751773
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC NameN-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide
SMILESO=C(CCC(=O)NC(CO)CO)NCCCCCCCCNC(=O)c1ccccc1
InChIInChI=1S/C22H35N3O5/c26-16-19(17-27)25-21(29)13-12-20(28)23-14-8-3-1-2-4-9-15-24-22(30)18-10-6-5-7-11-18/h5-7,10-11,19,26-27H,1-4,8-9,12-17H2,(H,23,28)(H,24,30)(H,25,29)
InChIKeyIGZYMOQGRIQJGZ-UHFFFAOYSA-N
XLogP1.12
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
N-[6-(2-hydroxypropylamino)-6-oxohexyl]benzamide
CID 110839352
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-[4-(3-hydroxybutylamino)-4-oxobutyl]benzamide
CID 111433432

Frequently Asked Questions

What is the IUPAC name of N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide?
The IUPAC name of N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide (CID 16751773) is N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide.
What is the SMILES notation for N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide?
The canonical SMILES for N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide is O=C(CCC(=O)NC(CO)CO)NCCCCCCCCNC(=O)c1ccccc1.
What is the InChIKey of N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide?
The InChIKey is IGZYMOQGRIQJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c26-16-19(17-27)25-21(29)13-12-20(28)23-14-8-3-1-2-4-9-15-24-22(30)18-10-6-5-7-11-18/h5-7,10-11,19,26-27H,1-4,8-9,12-17H2,(H,23,28)(H,24,30)(H,25,29).
What are the key properties of N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide?
N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide has a molecular weight of 421.54 g/mol, XLogP of 1.12, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzamidooctyl)-N'-(1,3-dihydroxypropan-2-yl)butanediamide is sourced from PubChem (CID 16751773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).