N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide

C18H36N12 — CID 176525516

IUPACN-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1CCCCC1N/C(N)=N/C(=N/[H])N1CCNCC1)N1CCNCC1
InChIInChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28)
InChIKeyZQZDUXRSKDLQNS-UHFFFAOYSA-N
MW420.57 g/mol
LogP-2.21
Rot. Bonds2

About N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide

N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide (PubChem CID 176525516) has the molecular formula C18H36N12 and a molecular weight of 420.57 g/mol. Its IUPAC name is N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
PubChem CID176525516
Molecular FormulaC18H36N12
Molecular Weight420.57 g/mol
Exact Mass420.32
IUPAC NameN-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
SMILES[H]/N=C(/N/C(N)=N/C1CCCCC1N/C(N)=N/C(=N/[H])N1CCNCC1)N1CCNCC1
InChIInChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28)
InChIKeyZQZDUXRSKDLQNS-UHFFFAOYSA-N
XLogP-2.21
TPSA179.06 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 5-2.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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'-dicyclohexylpiperazine-1-carboximidamide
CID 12558941
N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
CID 20631488
N,N'-dicyclohexyl-4-methylpiperazine-1-carboximidamide
CID 25139417
1,2-Dicyclohexyl-1-piperidin-3-ylguanidine
CID 66586291
N'-[N'-[2-[[amino-[[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
CID 73690675
1,3-Dicyclohexyl-2-(2-piperazin-1-ylethyl)guanidine
CID 122691199
1-[1-[1-[[Amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine
CID 137415826
(3R,5S)-1-[4-amino-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-(2-ethylpiperidin-1-yl)-1H-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 140519098
1,4-dimethylpiperazine;2-(methylaminomethyl)guanidine;4-N-methylcyclohexane-1,4-diamine;N'-methylmethanediamine;1-methylpiperazine
CID 159501293
1,3-Dicyclohexyl-2-ethylguanidine;piperazine
CID 174890161
1,3-Dicyclohexyl-2-(2-piperazin-2-ylethyl)guanidine
CID 175034745
2-(2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidin-2-yl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 176518117

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The IUPAC name of N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide (CID 176525516) is N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide is [H]/N=C(/N/C(N)=N/C1CCCCC1N/C(N)=N/C(=N/[H])N1CCNCC1)N1CCNCC1.
What is the InChIKey of N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The InChIKey is ZQZDUXRSKDLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28).
What are the key properties of N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide has a molecular weight of 420.57 g/mol, XLogP of -2.21, 2 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-[[(E)-N'-(piperazine-1-carboximidoyl)carbamimidoyl]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 176525516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).