CID 123616520

C18H25BN2O2 — CID 123616520

IUPAC—
SMILES[B]CCCC1CN(CC2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C18H25BN2O2/c19-7-3-6-15-10-21(12-17(15)18(22)23)11-16-8-13-4-1-2-5-14(13)9-20-16/h1-2,4-5,15-17,20H,3,6-12H2,(H,22,23)
InChIKeyZEMZWNBKPXVUMQ-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.70
Rot. Bonds6

About CID 123616520

CID 123616520 (PubChem CID 123616520) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol.

Molecular Properties

Compound NameCID 123616520
PubChem CID123616520
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name—
SMILES[B]CCCC1CN(CC2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C18H25BN2O2/c19-7-3-6-15-10-21(12-17(15)18(22)23)11-16-8-13-4-1-2-5-14(13)9-20-16/h1-2,4-5,15-17,20H,3,6-12H2,(H,22,23)
InChIKeyZEMZWNBKPXVUMQ-UHFFFAOYSA-N
XLogP1.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.70
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

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(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
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[4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]piperazin-1-yl]methanesulfinic acid
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2-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)morpholine
CID 43562810
(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
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Frequently Asked Questions

What is the IUPAC name of CID 123616520?
The IUPAC name of CID 123616520 (CID 123616520) is not available.
What is the SMILES notation for CID 123616520?
The canonical SMILES for CID 123616520 is [B]CCCC1CN(CC2Cc3ccccc3CN2)CC1C(=O)O.
What is the InChIKey of CID 123616520?
The InChIKey is ZEMZWNBKPXVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c19-7-3-6-15-10-21(12-17(15)18(22)23)11-16-8-13-4-1-2-5-14(13)9-20-16/h1-2,4-5,15-17,20H,3,6-12H2,(H,22,23).
What are the key properties of CID 123616520?
CID 123616520 has a molecular weight of 312.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123616520 is sourced from PubChem (CID 123616520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).