CID 88966471

C14H19BIN3O3 — CID 88966471

IUPAC—
SMILES[B]N1CCCOC(CNC(=O)c2cc(I)c(N)cc2OC)C1
InChIInChI=1S/C14H19BIN3O3/c1-21-13-6-12(17)11(16)5-10(13)14(20)18-7-9-8-19(15)3-2-4-22-9/h5-6,9H,2-4,7-8,17H2,1H3,(H,18,20)
InChIKeyCKXGMMVSNPNWLX-UHFFFAOYSA-N
MW415.04 g/mol
LogP0.79
Rot. Bonds4

About CID 88966471

CID 88966471 (PubChem CID 88966471) has the molecular formula C14H19BIN3O3 and a molecular weight of 415.04 g/mol.

Molecular Properties

Compound NameCID 88966471
PubChem CID88966471
Molecular FormulaC14H19BIN3O3
Molecular Weight415.04 g/mol
Exact Mass415.06
IUPAC Name—
SMILES[B]N1CCCOC(CNC(=O)c2cc(I)c(N)cc2OC)C1
InChIInChI=1S/C14H19BIN3O3/c1-21-13-6-12(17)11(16)5-10(13)14(20)18-7-9-8-19(15)3-2-4-22-9/h5-6,9H,2-4,7-8,17H2,1H3,(H,18,20)
InChIKeyCKXGMMVSNPNWLX-UHFFFAOYSA-N
XLogP0.79
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
CID 89042160
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
CID 59510467
CID 59510467
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 42635083
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
2,4,5-trimethoxy-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 95213688
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008

Frequently Asked Questions

What is the IUPAC name of CID 88966471?
The IUPAC name of CID 88966471 (CID 88966471) is not available.
What is the SMILES notation for CID 88966471?
The canonical SMILES for CID 88966471 is [B]N1CCCOC(CNC(=O)c2cc(I)c(N)cc2OC)C1.
What is the InChIKey of CID 88966471?
The InChIKey is CKXGMMVSNPNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BIN3O3/c1-21-13-6-12(17)11(16)5-10(13)14(20)18-7-9-8-19(15)3-2-4-22-9/h5-6,9H,2-4,7-8,17H2,1H3,(H,18,20).
What are the key properties of CID 88966471?
CID 88966471 has a molecular weight of 415.04 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88966471 is sourced from PubChem (CID 88966471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).