2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate

C23H35N5O3 — CID 19391542

IUPAC2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OCC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H35N5O3/c1-17(2)16-31-21(29)15-18-7-9-27(10-8-18)23(30)28-13-11-26(12-14-28)20-5-3-19(4-6-20)22(24)25/h3-6,17-18H,7-16H2,1-2H3,(H3,24,25)
InChIKeyCSLSWCZSUKCBGQ-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.51
Rot. Bonds6

About 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate

2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate (PubChem CID 19391542) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
PubChem CID19391542
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OCC(C)C)CC3)CC2)cc1
InChIInChI=1S/C23H35N5O3/c1-17(2)16-31-21(29)15-18-7-9-27(10-8-18)23(30)28-13-11-26(12-14-28)20-5-3-19(4-6-20)22(24)25/h3-6,17-18H,7-16H2,1-2H3,(H3,24,25)
InChIKeyCSLSWCZSUKCBGQ-UHFFFAOYSA-N
XLogP2.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.51
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

methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391640
pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
ethyl 2-[1-[4-(4-carbamimidoylphenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754709
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate (CID 19391542) is 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate is [H]/N=C(\N)c1ccc(N2CCN(C(=O)N3CCC(CC(=O)OCC(C)C)CC3)CC2)cc1.
What is the InChIKey of 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate?
The InChIKey is CSLSWCZSUKCBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-17(2)16-31-21(29)15-18-7-9-27(10-8-18)23(30)28-13-11-26(12-14-28)20-5-3-19(4-6-20)22(24)25/h3-6,17-18H,7-16H2,1-2H3,(H3,24,25).
What are the key properties of 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate?
2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate has a molecular weight of 429.57 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 19391542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).