N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide

C61H89FN10O10 — CID 168969998

IUPACN'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide
SMILESCCc1cccc(NC2(/C(N)=N/C(N)c3ccncc3)CCNCC2)c1.CNC(=O)C(CCC=O)NC=O.COCc1cc(N2CCN(C(=O)CCCOCCOCCOCCCCCCOc3cccc(C=O)c3)CC2)c(F)cc1C
InChIInChI=1S/C34H49FN2O7.C20H28N6.C7H12N2O3/c1-28-23-32(35)33(25-30(28)27-40-2)36-12-14-37(15-13-36)34(39)11-8-17-42-20-22-43-21-19-41-16-5-3-4-6-18-44-31-10-7-9-29(24-31)26-38;1-2-15-4-3-5-17(14-15)26-20(8-12-24-13-9-20)19(22)25-18(21)16-6-10-23-11-7-16;1-8-7(12)6(9-5-11)3-2-4-10/h7,9-10,23-26H,3-6,8,11-22,27H2,1-2H3;3-7,10-11,14,18,24,26H,2,8-9,12-13,21H2,1H3,(H2,22,25);4-6H,2-3H2,1H3,(H,8,12)(H,9,11)
InChIKeyRWJPVBYVSCCBAZ-UHFFFAOYSA-N
MW1141.44 g/mol
LogP6.23
Rot. Bonds34

About N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide

N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide (PubChem CID 168969998) has the molecular formula C61H89FN10O10 and a molecular weight of 1141.44 g/mol. Its IUPAC name is N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide.

Molecular Properties

Compound NameN'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide
PubChem CID168969998
Molecular FormulaC61H89FN10O10
Molecular Weight1141.44 g/mol
Exact Mass1140.67
IUPAC NameN'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide
SMILESCCc1cccc(NC2(/C(N)=N/C(N)c3ccncc3)CCNCC2)c1.CNC(=O)C(CCC=O)NC=O.COCc1cc(N2CCN(C(=O)CCCOCCOCCOCCCCCCOc3cccc(C=O)c3)CC2)c(F)cc1C
InChIInChI=1S/C34H49FN2O7.C20H28N6.C7H12N2O3/c1-28-23-32(35)33(25-30(28)27-40-2)36-12-14-37(15-13-36)34(39)11-8-17-42-20-22-43-21-19-41-16-5-3-4-6-18-44-31-10-7-9-29(24-31)26-38;1-2-15-4-3-5-17(14-15)26-20(8-12-24-13-9-20)19(22)25-18(21)16-6-10-23-11-7-16;1-8-7(12)6(9-5-11)3-2-4-10/h7,9-10,23-26H,3-6,8,11-22,27H2,1-2H3;3-7,10-11,14,18,24,26H,2,8-9,12-13,21H2,1H3,(H2,22,25);4-6H,2-3H2,1H3,(H,8,12)(H,9,11)
InChIKeyRWJPVBYVSCCBAZ-UHFFFAOYSA-N
XLogP6.23
TPSA263.39 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.44
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide?
The IUPAC name of N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide (CID 168969998) is N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide.
What is the SMILES notation for N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide?
The canonical SMILES for N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide is CCc1cccc(NC2(/C(N)=N/C(N)c3ccncc3)CCNCC2)c1.CNC(=O)C(CCC=O)NC=O.COCc1cc(N2CCN(C(=O)CCCOCCOCCOCCCCCCOc3cccc(C=O)c3)CC2)c(F)cc1C.
What is the InChIKey of N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide?
The InChIKey is RWJPVBYVSCCBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN2O7.C20H28N6.C7H12N2O3/c1-28-23-32(35)33(25-30(28)27-40-2)36-12-14-37(15-13-36)34(39)11-8-17-42-20-22-43-21-19-41-16-5-3-4-6-18-44-31-10-7-9-29(24-31)26-38;1-2-15-4-3-5-17(14-15)26-20(8-12-24-13-9-20)19(22)25-18(21)16-6-10-23-11-7-16;1-8-7(12)6(9-5-11)3-2-4-10/h7,9-10,23-26H,3-6,8,11-22,27H2,1-2H3;3-7,10-11,14,18,24,26H,2,8-9,12-13,21H2,1H3,(H2,22,25);4-6H,2-3H2,1H3,(H,8,12)(H,9,11).
What are the key properties of N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide?
N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide has a molecular weight of 1141.44 g/mol, XLogP of 6.23, 34 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(pyridin-4-yl)methyl]-4-(3-ethylanilino)piperidine-4-carboximidamide;3-[6-[2-[2-[4-[4-[2-fluoro-5-(methoxymethyl)-4-methylphenyl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]benzaldehyde;2-formamido-N-methyl-5-oxopentanamide is sourced from PubChem (CID 168969998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).