2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide

C37H46N6O2 — CID 177003114

IUPAC2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1)c1ccc(C2CCN(CC3CCN(c4ccc(OC(CC)C(N)=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C37H46N6O2/c1-2-35(37(41)44)45-32-14-12-31(13-15-32)43-22-16-26(17-23-43)25-42-20-18-28(19-21-42)27-8-10-29(11-9-27)33(36(39)40)24-34(38)30-6-4-3-5-7-30/h3-15,24,26,28,35,38H,2,16-23,25H2,1H3,(H3,39,40)(H2,41,44)/b33-24-,38-34-
InChIKeyVXHYRIKVEOQWCO-UFSHYDAJSA-N
MW606.82 g/mol
LogP5.81
Rot. Bonds12

About 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide

2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide (PubChem CID 177003114) has the molecular formula C37H46N6O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide.

Molecular Properties

Compound Name2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide
PubChem CID177003114
Molecular FormulaC37H46N6O2
Molecular Weight606.82 g/mol
Exact Mass606.37
IUPAC Name2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1)c1ccc(C2CCN(CC3CCN(c4ccc(OC(CC)C(N)=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C37H46N6O2/c1-2-35(37(41)44)45-32-14-12-31(13-15-32)43-22-16-26(17-23-43)25-42-20-18-28(19-21-42)27-8-10-29(11-9-27)33(36(39)40)24-34(38)30-6-4-3-5-7-30/h3-15,24,26,28,35,38H,2,16-23,25H2,1H3,(H3,39,40)(H2,41,44)/b33-24-,38-34-
InChIKeyVXHYRIKVEOQWCO-UFSHYDAJSA-N
XLogP5.81
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide with MolForge

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Related Compounds

2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
CID 177002991
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
CID 177002913
(Z)-4-imino-4-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)but-2-enimidamide
CID 177002936
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]-N-phenylpropanamide
CID 71566718
2-(4-ethoxyphenoxy)butanamide
CID 62901060
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
CID 153105171
3-hydroxy-2-phenoxypropanamide
CID 91367159
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
CID 79410096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide?
The IUPAC name of 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide (CID 177003114) is 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide.
What is the SMILES notation for 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide?
The canonical SMILES for 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1)c1ccc(C2CCN(CC3CCN(c4ccc(OC(CC)C(N)=O)cc4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide?
The InChIKey is VXHYRIKVEOQWCO-UFSHYDAJSA-N. The full InChI is InChI=1S/C37H46N6O2/c1-2-35(37(41)44)45-32-14-12-31(13-15-32)43-22-16-26(17-23-43)25-42-20-18-28(19-21-42)27-8-10-29(11-9-27)33(36(39)40)24-34(38)30-6-4-3-5-7-30/h3-15,24,26,28,35,38H,2,16-23,25H2,1H3,(H3,39,40)(H2,41,44)/b33-24-,38-34-.
What are the key properties of 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide?
2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide has a molecular weight of 606.82 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide is sourced from PubChem (CID 177003114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).