CID 154293983

C19H27BN2O4 — CID 154293983

IUPAC—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H27BN2O4/c20-9-2-1-8-19(21,18(25)26)16-6-10-22(11-7-16)13-14-4-3-5-15(12-14)17(23)24/h3-5,12,16H,1-2,6-11,13,21H2,(H,23,24)(H,25,26)
InChIKeyKFKVYPVAOCZOBA-UHFFFAOYSA-N
MW358.25 g/mol
LogP2.14
Rot. Bonds9

About CID 154293983

CID 154293983 (PubChem CID 154293983) has the molecular formula C19H27BN2O4 and a molecular weight of 358.25 g/mol.

Molecular Properties

Compound NameCID 154293983
PubChem CID154293983
Molecular FormulaC19H27BN2O4
Molecular Weight358.25 g/mol
Exact Mass358.21
IUPAC Name—
SMILES[B]CCCCC(N)(C(=O)O)C1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H27BN2O4/c20-9-2-1-8-19(21,18(25)26)16-6-10-22(11-7-16)13-14-4-3-5-15(12-14)17(23)24/h3-5,12,16H,1-2,6-11,13,21H2,(H,23,24)(H,25,26)
InChIKeyKFKVYPVAOCZOBA-UHFFFAOYSA-N
XLogP2.14
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 154293983 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 147454584
CID 147454584
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
CID 88582545
CID 88582545
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
CID 88582628
CID 88582628
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603

Frequently Asked Questions

What is the IUPAC name of CID 154293983?
The IUPAC name of CID 154293983 (CID 154293983) is not available.
What is the SMILES notation for CID 154293983?
The canonical SMILES for CID 154293983 is [B]CCCCC(N)(C(=O)O)C1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of CID 154293983?
The InChIKey is KFKVYPVAOCZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4/c20-9-2-1-8-19(21,18(25)26)16-6-10-22(11-7-16)13-14-4-3-5-15(12-14)17(23)24/h3-5,12,16H,1-2,6-11,13,21H2,(H,23,24)(H,25,26).
What are the key properties of CID 154293983?
CID 154293983 has a molecular weight of 358.25 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154293983 is sourced from PubChem (CID 154293983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).