2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride

C13H20ClN5O — CID 67444929

IUPAC2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(N=C(N)N)c2)CC1.Cl
InChIInChI=1S/C13H19N5O.ClH/c1-17-5-7-18(8-6-17)12(19)10-3-2-4-11(9-10)16-13(14)15;/h2-4,9H,5-8H2,1H3,(H4,14,15,16);1H
InChIKeyNSXXISKORIPSKH-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.40
Rot. Bonds2

About 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride

2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride (PubChem CID 67444929) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride
PubChem CID67444929
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(N=C(N)N)c2)CC1.Cl
InChIInChI=1S/C13H19N5O.ClH/c1-17-5-7-18(8-6-17)12(19)10-3-2-4-11(9-10)16-13(14)15;/h2-4,9H,5-8H2,1H3,(H4,14,15,16);1H
InChIKeyNSXXISKORIPSKH-UHFFFAOYSA-N
XLogP0.40
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
CID 174584749
CID 174584749
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
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
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
N'-[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2,2,2-trifluoroethanimidamide
CID 122434974
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride (CID 67444929) is 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride is CN1CCN(C(=O)c2cccc(N=C(N)N)c2)CC1.Cl.
What is the InChIKey of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride?
The InChIKey is NSXXISKORIPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O.ClH/c1-17-5-7-18(8-6-17)12(19)10-3-2-4-11(9-10)16-13(14)15;/h2-4,9H,5-8H2,1H3,(H4,14,15,16);1H.
What are the key properties of 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride?
2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazine-1-carbonyl)phenyl]guanidine;hydrochloride is sourced from PubChem (CID 67444929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).