methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate

C25H31N5O4 — CID 10276641

IUPACmethyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)C(=O)OC)c1
InChIInChI=1S/C25H31N5O4/c1-16(26)30-12-10-21(11-13-30)34-20-8-6-18(7-9-20)24(31)29-22(25(32)33-2)15-17-4-3-5-19(14-17)23(27)28/h3-9,14,21-22,26H,10-13,15H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+
InChIKeyUQRPMDXROXEPLP-WGOQTCKBSA-N
MW465.55 g/mol
LogP2.33
Rot. Bonds8

About methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate

methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate (PubChem CID 10276641) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
PubChem CID10276641
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Namemethyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)C(=O)OC)c1
InChIInChI=1S/C25H31N5O4/c1-16(26)30-12-10-21(11-13-30)34-20-8-6-18(7-9-20)24(31)29-22(25(32)33-2)15-17-4-3-5-19(14-17)23(27)28/h3-9,14,21-22,26H,10-13,15H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+
InChIKeyUQRPMDXROXEPLP-WGOQTCKBSA-N
XLogP2.33
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.33
H-Bond Donors ≤ 54
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

methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
CID 89395514

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate?
The IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate (CID 10276641) is methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate is [H]/N=C(\N)c1cccc(CC(NC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate?
The InChIKey is UQRPMDXROXEPLP-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16(26)30-12-10-21(11-13-30)34-20-8-6-18(7-9-20)24(31)29-22(25(32)33-2)15-17-4-3-5-19(14-17)23(27)28/h3-9,14,21-22,26H,10-13,15H2,1-2H3,(H3,27,28)(H,29,31)/b26-16+.
What are the key properties of methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate?
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate has a molecular weight of 465.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate is sourced from PubChem (CID 10276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).