methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride

C18H28Cl2N4O3 — CID 19391280

IUPACmethyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NCCCC(=O)OC)CC2)cc1
InChIInChI=1S/C18H26N4O3.2ClH/c1-25-16(23)3-2-10-21-18(24)14-8-11-22(12-9-14)15-6-4-13(5-7-15)17(19)20;;/h4-7,14H,2-3,8-12H2,1H3,(H3,19,20)(H,21,24);2*1H
InChIKeyRWGPQYOUSFEHAR-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.10
Rot. Bonds7

About methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride

methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride (PubChem CID 19391280) has the molecular formula C18H28Cl2N4O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
PubChem CID19391280
Molecular FormulaC18H28Cl2N4O3
Molecular Weight419.35 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NCCCC(=O)OC)CC2)cc1
InChIInChI=1S/C18H26N4O3.2ClH/c1-25-16(23)3-2-10-21-18(24)14-8-11-22(12-9-14)15-6-4-13(5-7-15)17(19)20;;/h4-7,14H,2-3,8-12H2,1H3,(H3,19,20)(H,21,24);2*1H
InChIKeyRWGPQYOUSFEHAR-UHFFFAOYSA-N
XLogP2.10
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211
methyl 3-[[1-(3-aminophenyl)piperidine-4-carbonyl]amino]propanoate
CID 142170407
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
methyl 4-[[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]butanoate
CID 166318550
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856611
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622
methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
CID 67628975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride?
The IUPAC name of methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride (CID 19391280) is methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride.
What is the SMILES notation for methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride?
The canonical SMILES for methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NCCCC(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride?
The InChIKey is RWGPQYOUSFEHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.2ClH/c1-25-16(23)3-2-10-21-18(24)14-8-11-22(12-9-14)15-6-4-13(5-7-15)17(19)20;;/h4-7,14H,2-3,8-12H2,1H3,(H3,19,20)(H,21,24);2*1H.
What are the key properties of methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride?
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride has a molecular weight of 419.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride is sourced from PubChem (CID 19391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).