4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride

C26H35Cl2N5O3 — CID 19391597

IUPAC4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C26H33N5O3.2ClH/c27-24(28)20-6-10-22(11-7-20)29-14-16-30(17-15-29)26(34)31(18-19-4-2-1-3-5-19)23-12-8-21(9-13-23)25(32)33;;/h1-7,10-11,21,23H,8-9,12-18H2,(H3,27,28)(H,32,33);2*1H
InChIKeyRNJOAMRCSIJRSS-UHFFFAOYSA-N
MW536.50 g/mol
LogP4.20
Rot. Bonds6

About 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride

4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride (PubChem CID 19391597) has the molecular formula C26H35Cl2N5O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
PubChem CID19391597
Molecular FormulaC26H35Cl2N5O3
Molecular Weight536.50 g/mol
Exact Mass535.21
IUPAC Name4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1
InChIInChI=1S/C26H33N5O3.2ClH/c27-24(28)20-6-10-22(11-7-20)29-14-16-30(17-15-29)26(34)31(18-19-4-2-1-3-5-19)23-12-8-21(9-13-23)25(32)33;;/h1-7,10-11,21,23H,8-9,12-18H2,(H3,27,28)(H,32,33);2*1H
InChIKeyRNJOAMRCSIJRSS-UHFFFAOYSA-N
XLogP4.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
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

4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391611
4-[benzyl-[4-(4-carbamimidoylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391676
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391279
4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 19391636
2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391542
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride (CID 19391597) is 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(Cc3ccccc3)C3CCC(C(=O)O)CC3)CC2)cc1.
What is the InChIKey of 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride?
The InChIKey is RNJOAMRCSIJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3.2ClH/c27-24(28)20-6-10-22(11-7-20)29-14-16-30(17-15-29)26(34)31(18-19-4-2-1-3-5-19)23-12-8-21(9-13-23)25(32)33;;/h1-7,10-11,21,23H,8-9,12-18H2,(H3,27,28)(H,32,33);2*1H.
What are the key properties of 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride?
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride has a molecular weight of 536.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 19391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).