4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide

C27H39N5O3 — CID 59869047

IUPAC4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC)cc3)CC2)cc1
InChIInChI=1S/C27H39N5O3/c1-30-26(28)22-6-10-24(11-7-22)34-19-3-5-21-14-17-32(18-15-21)16-4-20-35-25-12-8-23(9-13-25)27(29)31-33-2/h6-13,21H,3-5,14-20H2,1-2H3,(H2,28,30)(H2,29,31)
InChIKeyAGYJFOUJSADLRT-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.63
Rot. Bonds13

About 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide

4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide (PubChem CID 59869047) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide
PubChem CID59869047
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC)cc3)CC2)cc1
InChIInChI=1S/C27H39N5O3/c1-30-26(28)22-6-10-24(11-7-22)34-19-3-5-21-14-17-32(18-15-21)16-4-20-35-25-12-8-23(9-13-25)27(29)31-33-2/h6-13,21H,3-5,14-20H2,1-2H3,(H2,28,30)(H2,29,31)
InChIKeyAGYJFOUJSADLRT-UHFFFAOYSA-N
XLogP3.63
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate
CID 59263022
[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 86625845
[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate
CID 91345891
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
[1-[[amino-[4-[3-[1-[3-(4-carbamoylphenoxy)propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino]oxypropylideneamino] propanoate
CID 87541200
[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate
CID 143163291
ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
CID 59869046
benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 59263066
1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine
CID 143655823
benzyl N-[amino-[4-[3-[1-[3-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 172934080
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide?
The IUPAC name of 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide (CID 59869047) is 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide is C/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide?
The InChIKey is AGYJFOUJSADLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-30-26(28)22-6-10-24(11-7-22)34-19-3-5-21-14-17-32(18-15-21)16-4-20-35-25-12-8-23(9-13-25)27(29)31-33-2/h6-13,21H,3-5,14-20H2,1-2H3,(H2,28,30)(H2,29,31).
What are the key properties of 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide?
4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide has a molecular weight of 481.64 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 59869047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).