propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride

C19H32Cl3N5O3 — CID 19391302

IUPACpropan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C19H29N5O3.3ClH/c1-14(2)27-18(26)7-8-22-17(25)13-23-9-11-24(12-10-23)16-5-3-15(4-6-16)19(20)21;;;/h3-6,14H,7-13H2,1-2H3,(H3,20,21)(H,22,25);3*1H
InChIKeyCDLNBWODTPSUTO-UHFFFAOYSA-N
MW484.86 g/mol
LogP1.82
Rot. Bonds8

About propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride

propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride (PubChem CID 19391302) has the molecular formula C19H32Cl3N5O3 and a molecular weight of 484.86 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
PubChem CID19391302
Molecular FormulaC19H32Cl3N5O3
Molecular Weight484.86 g/mol
Exact Mass483.16
IUPAC Namepropan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C19H29N5O3.3ClH/c1-14(2)27-18(26)7-8-22-17(25)13-23-9-11-24(12-10-23)16-5-3-15(4-6-16)19(20)21;;;/h3-6,14H,7-13H2,1-2H3,(H3,20,21)(H,22,25);3*1H
InChIKeyCDLNBWODTPSUTO-UHFFFAOYSA-N
XLogP1.82
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 28507598
N-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 109002098
propan-2-yl 4-[[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19391277
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
CID 22878605

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride?
The IUPAC name of propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride (CID 19391302) is propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride.
What is the SMILES notation for propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride?
The canonical SMILES for propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride?
The InChIKey is CDLNBWODTPSUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.3ClH/c1-14(2)27-18(26)7-8-22-17(25)13-23-9-11-24(12-10-23)16-5-3-15(4-6-16)19(20)21;;;/h3-6,14H,7-13H2,1-2H3,(H3,20,21)(H,22,25);3*1H.
What are the key properties of propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride?
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride has a molecular weight of 484.86 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride is sourced from PubChem (CID 19391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).