CID 171851641

C20H35BN3O4 — CID 171851641

IUPAC—
SMILESCCC[B]NCCC(C)(C)OCCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H35BN3O4/c1-6-12-21-22-13-10-20(4,5)28-15-11-19(2,3)23-16(25)9-14-24-17(26)7-8-18(24)27/h7-8,22H,6,9-15H2,1-5H3,(H,23,25)
InChIKeyMFXXPXOJQQANNA-UHFFFAOYSA-N
MW392.33 g/mol
LogP1.81
Rot. Bonds14

About CID 171851641

CID 171851641 (PubChem CID 171851641) has the molecular formula C20H35BN3O4 and a molecular weight of 392.33 g/mol.

Molecular Properties

Compound NameCID 171851641
PubChem CID171851641
Molecular FormulaC20H35BN3O4
Molecular Weight392.33 g/mol
Exact Mass392.27
IUPAC Name—
SMILESCCC[B]NCCC(C)(C)OCCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H35BN3O4/c1-6-12-21-22-13-10-20(4,5)28-15-11-19(2,3)23-16(25)9-14-24-17(26)7-8-18(24)27/h7-8,22H,6,9-15H2,1-5H3,(H,23,25)
InChIKeyMFXXPXOJQQANNA-UHFFFAOYSA-N
XLogP1.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]propanamide
CID 174254450
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
1-O-(2,5-dioxopyrrolidin-1-yl) 6-O-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylhexanedioate
CID 144736423
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
CID 170232014
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]propanamide
CID 155571740
(2,5-dioxopyrrolidin-1-yl) 5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-3-ethyl-3-methylpentanoate
CID 143485621
6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid
CID 170125866
N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 142314224
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate
CID 123555350
[(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate
CID 178037162
ethane;4-methyl-N-[2-methyl-4-[2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butan-2-yl]oxybutan-2-yl]pentanamide
CID 156817336

Frequently Asked Questions

What is the IUPAC name of CID 171851641?
The IUPAC name of CID 171851641 (CID 171851641) is not available.
What is the SMILES notation for CID 171851641?
The canonical SMILES for CID 171851641 is CCC[B]NCCC(C)(C)OCCC(C)(C)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of CID 171851641?
The InChIKey is MFXXPXOJQQANNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BN3O4/c1-6-12-21-22-13-10-20(4,5)28-15-11-19(2,3)23-16(25)9-14-24-17(26)7-8-18(24)27/h7-8,22H,6,9-15H2,1-5H3,(H,23,25).
What are the key properties of CID 171851641?
CID 171851641 has a molecular weight of 392.33 g/mol, XLogP of 1.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171851641 is sourced from PubChem (CID 171851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).