propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

C23H35N5O3 — CID 19391277

IUPACpropan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)OC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H35N5O3/c1-16(2)31-22(29)18-6-8-19(9-7-18)26(3)23(30)28-14-12-27(13-15-28)20-10-4-17(5-11-20)21(24)25/h4-5,10-11,16,18-19H,6-9,12-15H2,1-3H3,(H3,24,25)
InChIKeyJPRJEVNWYPYFBB-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.65
Rot. Bonds5

About propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 19391277) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID19391277
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Namepropan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)OC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H35N5O3/c1-16(2)31-22(29)18-6-8-19(9-7-18)26(3)23(30)28-14-12-27(13-15-28)20-10-4-17(5-11-20)21(24)25/h4-5,10-11,16,18-19H,6-9,12-15H2,1-3H3,(H3,24,25)
InChIKeyJPRJEVNWYPYFBB-UHFFFAOYSA-N
XLogP2.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391279
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
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
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302
propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
CID 19391271
N-(4-carbamimidoylphenyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163158
methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-(2-morpholin-4-yl-2-oxoethyl)amino]cyclohexane-1-carboxylate
CID 19391702
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19391644
4-[benzyl-[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19391611
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19419458

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (CID 19391277) is propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(N2CCN(C(=O)N(C)C3CCC(C(=O)OC(C)C)CC3)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is JPRJEVNWYPYFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-16(2)31-22(29)18-6-8-19(9-7-18)26(3)23(30)28-14-12-27(13-15-28)20-10-4-17(5-11-20)21(24)25/h4-5,10-11,16,18-19H,6-9,12-15H2,1-3H3,(H3,24,25).
What are the key properties of propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).