CID 137328762

C16H21BCl2NO — CID 137328762

IUPAC—
SMILES[BH]CCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(C)=O)C1
InChIInChI=1S/C16H21BCl2NO/c1-12(21)20-9-3-7-16(11-20,6-2-8-17)13-4-5-14(18)15(19)10-13/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyKZVSAYCZMMYYEE-UHFFFAOYSA-N
MW325.07 g/mol
LogP3.97
Rot. Bonds4

About CID 137328762

CID 137328762 (PubChem CID 137328762) has the molecular formula C16H21BCl2NO and a molecular weight of 325.07 g/mol.

Molecular Properties

Compound NameCID 137328762
PubChem CID137328762
Molecular FormulaC16H21BCl2NO
Molecular Weight325.07 g/mol
Exact Mass324.11
IUPAC Name—
SMILES[BH]CCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(C)=O)C1
InChIInChI=1S/C16H21BCl2NO/c1-12(21)20-9-3-7-16(11-20,6-2-8-17)13-4-5-14(18)15(19)10-13/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyKZVSAYCZMMYYEE-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 10674524
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone
CID 22314811
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 100991092
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419

Frequently Asked Questions

What is the IUPAC name of CID 137328762?
The IUPAC name of CID 137328762 (CID 137328762) is not available.
What is the SMILES notation for CID 137328762?
The canonical SMILES for CID 137328762 is [BH]CCCC1(c2ccc(Cl)c(Cl)c2)CCCN(C(C)=O)C1.
What is the InChIKey of CID 137328762?
The InChIKey is KZVSAYCZMMYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BCl2NO/c1-12(21)20-9-3-7-16(11-20,6-2-8-17)13-4-5-14(18)15(19)10-13/h4-5,10,17H,2-3,6-9,11H2,1H3.
What are the key properties of CID 137328762?
CID 137328762 has a molecular weight of 325.07 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137328762 is sourced from PubChem (CID 137328762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).