CID 174927770

C20H25BN2O2 — CID 174927770

IUPAC—
SMILES[B]C(CCCC)(C(=O)O)C1CC(NCc2cccc3cccnc23)C1
InChIInChI=1S/C20H25BN2O2/c1-2-3-9-20(21,19(24)25)16-11-17(12-16)23-13-15-7-4-6-14-8-5-10-22-18(14)15/h4-8,10,16-17,23H,2-3,9,11-13H2,1H3,(H,24,25)
InChIKeyPOBGMIHSZRPXML-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.70
Rot. Bonds8

About CID 174927770

CID 174927770 (PubChem CID 174927770) has the molecular formula C20H25BN2O2 and a molecular weight of 336.24 g/mol.

Molecular Properties

Compound NameCID 174927770
PubChem CID174927770
Molecular FormulaC20H25BN2O2
Molecular Weight336.24 g/mol
Exact Mass336.20
IUPAC Name—
SMILES[B]C(CCCC)(C(=O)O)C1CC(NCc2cccc3cccnc23)C1
InChIInChI=1S/C20H25BN2O2/c1-2-3-9-20(21,19(24)25)16-11-17(12-16)23-13-15-7-4-6-14-8-5-10-22-18(14)15/h4-8,10,16-17,23H,2-3,9,11-13H2,1H3,(H,24,25)
InChIKeyPOBGMIHSZRPXML-UHFFFAOYSA-N
XLogP3.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(quinolin-8-ylmethyl)cyclopentan-1-amine
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CID 174928888
CID 174928888
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CID 43619541
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
3-(quinolin-8-ylmethylamino)cyclohexan-1-ol
CID 43751062
4-methyl-N-(quinolin-8-ylmethyl)cycloheptan-1-amine
CID 81426138
2-methyl-2-[(2-quinolin-8-ylacetyl)amino]pentanoic acid
CID 120517066
bis(N-methyl-1-quinolin-8-ylmethanamine);oxalic acid
CID 121229149
N-(quinolin-8-ylmethyl)butan-1-amine
CID 28613793
3-methylsulfanyl-N-(quinolin-8-ylmethyl)cyclopentan-1-amine
CID 103701386
2-(quinolin-8-ylmethylamino)propanoic acid
CID 43467362
2-methyl-N-(quinolin-8-ylmethyl)oxan-4-amine
CID 81428245

Frequently Asked Questions

What is the IUPAC name of CID 174927770?
The IUPAC name of CID 174927770 (CID 174927770) is not available.
What is the SMILES notation for CID 174927770?
The canonical SMILES for CID 174927770 is [B]C(CCCC)(C(=O)O)C1CC(NCc2cccc3cccnc23)C1.
What is the InChIKey of CID 174927770?
The InChIKey is POBGMIHSZRPXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O2/c1-2-3-9-20(21,19(24)25)16-11-17(12-16)23-13-15-7-4-6-14-8-5-10-22-18(14)15/h4-8,10,16-17,23H,2-3,9,11-13H2,1H3,(H,24,25).
What are the key properties of CID 174927770?
CID 174927770 has a molecular weight of 336.24 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174927770 is sourced from PubChem (CID 174927770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).