CID 174584749

C12H15BN2O — CID 174584749

IUPAC—
SMILES[B]c1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C12H15BN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyPADRAWLBMKAUAJ-UHFFFAOYSA-N
MW214.08 g/mol
LogP-0.13
Rot. Bonds1

About CID 174584749

CID 174584749 (PubChem CID 174584749) has the molecular formula C12H15BN2O and a molecular weight of 214.08 g/mol.

Molecular Properties

Compound NameCID 174584749
PubChem CID174584749
Molecular FormulaC12H15BN2O
Molecular Weight214.08 g/mol
Exact Mass214.13
IUPAC Name—
SMILES[B]c1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C12H15BN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyPADRAWLBMKAUAJ-UHFFFAOYSA-N
XLogP-0.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.08
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
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4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride
CID 67444929
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
3-(4-methylpiperazine-1-carbonyl)-N-propylbenzamide
CID 109050294
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
N-(2,6-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053559

Frequently Asked Questions

What is the IUPAC name of CID 174584749?
The IUPAC name of CID 174584749 (CID 174584749) is not available.
What is the SMILES notation for CID 174584749?
The canonical SMILES for CID 174584749 is [B]c1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of CID 174584749?
The InChIKey is PADRAWLBMKAUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3.
What are the key properties of CID 174584749?
CID 174584749 has a molecular weight of 214.08 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174584749 is sourced from PubChem (CID 174584749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).