4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride

C19H30Cl2N6O3 — CID 19391279

IUPAC4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C19H28N6O3.2ClH/c1-23(15-5-2-13(3-6-15)18(26)27)19(28)25-10-8-24(9-11-25)16-7-4-14(12-22-16)17(20)21;;/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3,(H3,20,21)(H,26,27);2*1H
InChIKeyBFVWZYOBFWWACY-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.03
Rot. Bonds4

About 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride

4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 19391279) has the molecular formula C19H30Cl2N6O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID19391279
Molecular FormulaC19H30Cl2N6O3
Molecular Weight461.39 g/mol
Exact Mass460.18
IUPAC Name4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C19H28N6O3.2ClH/c1-23(15-5-2-13(3-6-15)18(26)27)19(28)25-10-8-24(9-11-25)16-7-4-14(12-22-16)17(20)21;;/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3,(H3,20,21)(H,26,27);2*1H
InChIKeyBFVWZYOBFWWACY-UHFFFAOYSA-N
XLogP2.03
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391611
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 62937761
6-(4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24689535
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391680
4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 19391636
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 63160900
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43586285
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride (CID 19391279) is 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)O)CC3)CC2)nc1.
What is the InChIKey of 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is BFVWZYOBFWWACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3.2ClH/c1-23(15-5-2-13(3-6-15)18(26)27)19(28)25-10-8-24(9-11-25)16-7-4-14(12-22-16)17(20)21;;/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3,(H3,20,21)(H,26,27);2*1H.
What are the key properties of 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride?
4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 461.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 19391279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).