1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

C22H30N10O2 — CID 134152566

IUPAC1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCOc1cccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C22H30N10O2/c1-33-17-7-3-5-15(13-17)27-19(23)29-21(25)31-9-11-32(12-10-31)22(26)30-20(24)28-16-6-4-8-18(14-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyXENLQHPXZAUTNT-UHFFFAOYSA-N
MW466.55 g/mol
LogP0.54
Rot. Bonds4

About 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide

1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (PubChem CID 134152566) has the molecular formula C22H30N10O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
PubChem CID134152566
Molecular FormulaC22H30N10O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
SMILESCOc1cccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C22H30N10O2/c1-33-17-7-3-5-15(13-17)27-19(23)29-21(25)31-9-11-32(12-10-31)22(26)30-20(24)28-16-6-4-8-18(14-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
InChIKeyXENLQHPXZAUTNT-UHFFFAOYSA-N
XLogP0.54
TPSA178.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N'-[N'-(3-methoxyphenyl)carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 78320932
N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 118055936
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
N'-[N'-(3,5-dimethoxyphenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 162326479
N'-[N'-(4-methoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123407379
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
1-N',4-N'-bis[N'-(2-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 134147776
N'-[N'-(3-chlorophenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 141426673
N'-[N'-(3-fluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426730
2-(3-methoxyphenyl)guanidine;nitrous acid
CID 86595100
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
N'-[N'-[3-(hydroxymethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172853409

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The IUPAC name of 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide (CID 134152566) is 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide.
What is the SMILES notation for 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The canonical SMILES for 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is COc1cccc(/N=C(N)/N=C(\N)N2CCN(/C(N)=N/C(N)=N/c3cccc(OC)c3)CC2)c1.
What is the InChIKey of 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
The InChIKey is XENLQHPXZAUTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10O2/c1-33-17-7-3-5-15(13-17)27-19(23)29-21(25)31-9-11-32(12-10-31)22(26)30-20(24)28-16-6-4-8-18(14-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30).
What are the key properties of 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide?
1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide has a molecular weight of 466.55 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide is sourced from PubChem (CID 134152566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).