CID 102185137

C22H29N4O3 — CID 102185137

IUPAC—
SMILESCCOC(C)n1cc(-c2ccc(/C=C/C3=[N+]([O-])C(C)(C)N([O])C3(C)C)cc2)cn1
InChIInChI=1S/C22H29N4O3/c1-7-29-16(2)24-15-19(14-23-24)18-11-8-17(9-12-18)10-13-20-21(3,4)26(28)22(5,6)25(20)27/h8-16H,7H2,1-6H3/b13-10+
InChIKeyFDFDOKAIHZNJIC-JLHYYAGUSA-N
MW397.50 g/mol
LogP4.25
Rot. Bonds6

About CID 102185137

CID 102185137 (PubChem CID 102185137) has the molecular formula C22H29N4O3 and a molecular weight of 397.50 g/mol.

Molecular Properties

Compound NameCID 102185137
PubChem CID102185137
Molecular FormulaC22H29N4O3
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC Name—
SMILESCCOC(C)n1cc(-c2ccc(/C=C/C3=[N+]([O-])C(C)(C)N([O])C3(C)C)cc2)cn1
InChIInChI=1S/C22H29N4O3/c1-7-29-16(2)24-15-19(14-23-24)18-11-8-17(9-12-18)10-13-20-21(3,4)26(28)22(5,6)25(20)27/h8-16H,7H2,1-6H3/b13-10+
InChIKeyFDFDOKAIHZNJIC-JLHYYAGUSA-N
XLogP4.25
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 168799365
2-bromo-6-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 168799403
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-7-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 89449513
N-[4-[1-(1-ethoxyethyl)pyrazol-4-yl]-7-(methylamino)pyrrolo[1,2-b]pyridazin-3-yl]formamide
CID 89449609
2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine
CID 118703701
[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol
CID 118355837
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyano-7-methylpyrrolo[1,2-b]pyridazine
CID 159540241
4-[1-(1-ethoxyethyl)pyrazol-4-yl]-3-isocyanopyrrolo[1,2-b]pyridazine
CID 123432313
7-bromo-2-[1-(1-ethoxyethyl)pyrazol-4-yl]quinoxaline
CID 164521994
1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanamine
CID 67969183
cyclohexane;6-[1-(1-ethoxyethyl)pyrazol-4-yl]-5-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-nitrophenol
CID 168925146
3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid
CID 54759704

Frequently Asked Questions

What is the IUPAC name of CID 102185137?
The IUPAC name of CID 102185137 (CID 102185137) is not available.
What is the SMILES notation for CID 102185137?
The canonical SMILES for CID 102185137 is CCOC(C)n1cc(-c2ccc(/C=C/C3=[N+]([O-])C(C)(C)N([O])C3(C)C)cc2)cn1.
What is the InChIKey of CID 102185137?
The InChIKey is FDFDOKAIHZNJIC-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H29N4O3/c1-7-29-16(2)24-15-19(14-23-24)18-11-8-17(9-12-18)10-13-20-21(3,4)26(28)22(5,6)25(20)27/h8-16H,7H2,1-6H3/b13-10+.
What are the key properties of CID 102185137?
CID 102185137 has a molecular weight of 397.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102185137 is sourced from PubChem (CID 102185137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).