2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate

C25H31N5O6 — CID 140522737

IUPAC2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate
SMILES[H]/N=C(\N)C(OCCOC(=O)c1ccc(OC2CCN(/C(N)=N/[H])CC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N5O6/c26-22(27)21(24(32)35-16-17-4-2-1-3-5-17)33-14-15-34-23(31)18-6-8-19(9-7-18)36-20-10-12-30(13-11-20)25(28)29/h1-9,20-21H,10-16H2,(H3,26,27)(H3,28,29)
InChIKeyVQDPTINDGZXJPA-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.64
Rot. Bonds11

About 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate

2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate (PubChem CID 140522737) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate.

Molecular Properties

Compound Name2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate
PubChem CID140522737
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate
SMILES[H]/N=C(\N)C(OCCOC(=O)c1ccc(OC2CCN(/C(N)=N/[H])CC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N5O6/c26-22(27)21(24(32)35-16-17-4-2-1-3-5-17)33-14-15-34-23(31)18-6-8-19(9-7-18)36-20-10-12-30(13-11-20)25(28)29/h1-9,20-21H,10-16H2,(H3,26,27)(H3,28,29)
InChIKeyVQDPTINDGZXJPA-UHFFFAOYSA-N
XLogP1.64
TPSA174.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
CID 123967153
benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 67107855
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
phenylmethoxycarbonyl 3-(1-carbamimidoylpiperidin-4-yl)propanoate
CID 88720114
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
4-[4-(phenylmethoxycarbonylamino)phenoxy]piperidine-1-carboxylic acid
CID 18536514
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate?
The IUPAC name of 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate (CID 140522737) is 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate.
What is the SMILES notation for 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate?
The canonical SMILES for 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate is [H]/N=C(\N)C(OCCOC(=O)c1ccc(OC2CCN(/C(N)=N/[H])CC2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate?
The InChIKey is VQDPTINDGZXJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6/c26-22(27)21(24(32)35-16-17-4-2-1-3-5-17)33-14-15-34-23(31)18-6-8-19(9-7-18)36-20-10-12-30(13-11-20)25(28)29/h1-9,20-21H,10-16H2,(H3,26,27)(H3,28,29).
What are the key properties of 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate?
2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate has a molecular weight of 497.55 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate is sourced from PubChem (CID 140522737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).