ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate

C27H38N4O3 — CID 59869046

IUPACethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCC(CCCOc3ccc(/C(=N/[H])OCC)cc3)CC2)cc1
InChIInChI=1S/C27H38N4O3/c1-2-32-27(30)23-8-12-25(13-9-23)33-19-3-5-21-14-17-31(18-15-21)16-4-20-34-24-10-6-22(7-11-24)26(28)29/h6-13,21,30H,2-5,14-20H2,1H3,(H3,28,29)/b30-27-
InChIKeyVQNKJCFTYBEJPT-IKPAITLHSA-N
MW466.63 g/mol
LogP4.67
Rot. Bonds13

About ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate

ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate (PubChem CID 59869046) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
PubChem CID59869046
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Nameethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCC(CCCOc3ccc(/C(=N/[H])OCC)cc3)CC2)cc1
InChIInChI=1S/C27H38N4O3/c1-2-32-27(30)23-8-12-25(13-9-23)33-19-3-5-21-14-17-31(18-15-21)16-4-20-34-24-10-6-22(7-11-24)26(28)29/h6-13,21,30H,2-5,14-20H2,1H3,(H3,28,29)/b30-27-
InChIKeyVQNKJCFTYBEJPT-IKPAITLHSA-N
XLogP4.67
TPSA104.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine
CID 143655823
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate
CID 59263022
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
propyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 23634156
butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 22836509
N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide
CID 173499011
4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide
CID 59869047
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
CID 11399477
4-butoxybenzenecarboximidamide
CID 3015454
[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 86625845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate (CID 59869046) is ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate is [H]/N=C(\N)c1ccc(OCCCN2CCC(CCCOc3ccc(/C(=N/[H])OCC)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate?
The InChIKey is VQNKJCFTYBEJPT-IKPAITLHSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-2-32-27(30)23-8-12-25(13-9-23)33-19-3-5-21-14-17-31(18-15-21)16-4-20-34-24-10-6-22(7-11-24)26(28)29/h6-13,21,30H,2-5,14-20H2,1H3,(H3,28,29)/b30-27-.
What are the key properties of ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate?
ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate has a molecular weight of 466.63 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate is sourced from PubChem (CID 59869046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).