ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate

C19H26N4O4 — CID 70085471

IUPACethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCCC(=O)OCC)C2=O)cc1
InChIInChI=1S/C19H26N4O4/c1-2-27-17(25)9-10-22-16(24)12-14-4-3-11-23(19(14)26)15-7-5-13(6-8-15)18(20)21/h5-8,14H,2-4,9-12H2,1H3,(H3,20,21)(H,22,24)
InChIKeyZKUXMLRKERQABT-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.17
Rot. Bonds8

About ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate

ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate (PubChem CID 70085471) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
PubChem CID70085471
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nameethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCCC(=O)OCC)C2=O)cc1
InChIInChI=1S/C19H26N4O4/c1-2-27-17(25)9-10-22-16(24)12-14-4-3-11-23(19(14)26)15-7-5-13(6-8-15)18(20)21/h5-8,14H,2-4,9-12H2,1H3,(H3,20,21)(H,22,24)
InChIKeyZKUXMLRKERQABT-UHFFFAOYSA-N
XLogP1.17
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate (CID 70085471) is ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NCCC(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate?
The InChIKey is ZKUXMLRKERQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-2-27-17(25)9-10-22-16(24)12-14-4-3-11-23(19(14)26)15-7-5-13(6-8-15)18(20)21/h5-8,14H,2-4,9-12H2,1H3,(H3,20,21)(H,22,24).
What are the key properties of ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate?
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate has a molecular weight of 374.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 70085471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).