CID 170602603

C21H28N5O4Sb — CID 170602603

IUPAC—
SMILESC/N=C(\C(N)=O)c1cc(OCc2ccccn2)ccc1N.O=CCCCN([Sb])CCO
InChIInChI=1S/C15H16N4O2.C6H12NO2.Sb/c1-18-14(15(17)20)12-8-11(5-6-13(12)16)21-9-10-4-2-3-7-19-10;8-5-2-1-3-7-4-6-9;/h2-8H,9,16H2,1H3,(H2,17,20);5,9H,1-4,6H2;/q;-1;+1/b18-14-;;
InChIKeyQQLNYIFUTGYHHO-RQNMHTNWSA-N
MW536.25 g/mol
LogP0.49
Rot. Bonds11

About CID 170602603

CID 170602603 (PubChem CID 170602603) has the molecular formula C21H28N5O4Sb and a molecular weight of 536.25 g/mol.

Molecular Properties

Compound NameCID 170602603
PubChem CID170602603
Molecular FormulaC21H28N5O4Sb
Molecular Weight536.25 g/mol
Exact Mass535.12
IUPAC Name—
SMILESC/N=C(\C(N)=O)c1cc(OCc2ccccn2)ccc1N.O=CCCCN([Sb])CCO
InChIInChI=1S/C15H16N4O2.C6H12NO2.Sb/c1-18-14(15(17)20)12-8-11(5-6-13(12)16)21-9-10-4-2-3-7-19-10;8-5-2-1-3-7-4-6-9;/h2-8H,9,16H2,1H3,(H2,17,20);5,9H,1-4,6H2;/q;-1;+1/b18-14-;;
InChIKeyQQLNYIFUTGYHHO-RQNMHTNWSA-N
XLogP0.49
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-(pyridin-2-ylmethoxy)phenyl]-2-methylimino-N-(1-methylpiperidin-4-yl)acetamide
CID 170416750
2-[2-amino-5-(pyridin-2-ylmethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-2-methyliminoacetamide
CID 170418557
2-amino-5-(2-pyridin-2-ylethoxy)benzoic acid
CID 60988228
2-methoxy-5-(pyridin-2-ylmethoxy)aniline
CID 103201474
2-amino-5-methoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 60955120
2-methyl-5-(pyridin-2-ylmethoxy)indazole-3-carboxamide
CID 170419321
2-[2-amino-5-[(2-methylpyrazol-3-yl)methoxy]phenyl]-2-methylimino-N-(2-methyl-1-oxopropan-2-yl)acetamide
CID 170602937
2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
CID 170417941
2-[3-(pyridin-2-ylmethoxy)phenoxy]propanamide
CID 75509167
2-[2-amino-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-methyliminoacetamide;2-fluoro-1-methyl-1λ5-stibacycloprop-3-en-1-amine
CID 170602715
1-(2-hydroxyethyl)-1-propyl-3-[4-(pyridin-2-ylmethoxy)phenyl]urea
CID 118776786
(NZ)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 29021936

Frequently Asked Questions

What is the IUPAC name of CID 170602603?
The IUPAC name of CID 170602603 (CID 170602603) is not available.
What is the SMILES notation for CID 170602603?
The canonical SMILES for CID 170602603 is C/N=C(\C(N)=O)c1cc(OCc2ccccn2)ccc1N.O=CCCCN([Sb])CCO.
What is the InChIKey of CID 170602603?
The InChIKey is QQLNYIFUTGYHHO-RQNMHTNWSA-N. The full InChI is InChI=1S/C15H16N4O2.C6H12NO2.Sb/c1-18-14(15(17)20)12-8-11(5-6-13(12)16)21-9-10-4-2-3-7-19-10;8-5-2-1-3-7-4-6-9;/h2-8H,9,16H2,1H3,(H2,17,20);5,9H,1-4,6H2;/q;-1;+1/b18-14-;;.
What are the key properties of CID 170602603?
CID 170602603 has a molecular weight of 536.25 g/mol, XLogP of 0.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170602603 is sourced from PubChem (CID 170602603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).