2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride

C28H42Cl2N4O4 — CID 142630820

IUPAC2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride
SMILESCOc1cccc(C(=O)N(C)c2ccccc2OCCCCCC(=O)N2CCC(N(C)C)CC2)c1N.Cl.Cl
InChIInChI=1S/C28H40N4O4.2ClH/c1-30(2)21-16-18-32(19-17-21)26(33)15-6-5-9-20-36-24-13-8-7-12-23(24)31(3)28(34)22-11-10-14-25(35-4)27(22)29;;/h7-8,10-14,21H,5-6,9,15-20,29H2,1-4H3;2*1H
InChIKeyIKRVYWWTOBFYAW-UHFFFAOYSA-N
MW569.57 g/mol
LogP4.89
Rot. Bonds11

About 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride

2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride (PubChem CID 142630820) has the molecular formula C28H42Cl2N4O4 and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride
PubChem CID142630820
Molecular FormulaC28H42Cl2N4O4
Molecular Weight569.57 g/mol
Exact Mass568.26
IUPAC Name2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride
SMILESCOc1cccc(C(=O)N(C)c2ccccc2OCCCCCC(=O)N2CCC(N(C)C)CC2)c1N.Cl.Cl
InChIInChI=1S/C28H40N4O4.2ClH/c1-30(2)21-16-18-32(19-17-21)26(33)15-6-5-9-20-36-24-13-8-7-12-23(24)31(3)28(34)22-11-10-14-25(35-4)27(22)29;;/h7-8,10-14,21H,5-6,9,15-20,29H2,1-4H3;2*1H
InChIKeyIKRVYWWTOBFYAW-UHFFFAOYSA-N
XLogP4.89
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride with MolForge

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Related Compounds

2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791529
4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 18791305
4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 18791388
2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 142630810
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
[4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium
CID 18791694
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
CID 18791472
2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid
CID 18791474
tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791667
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide
CID 18791525

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride (CID 142630820) is 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride is COc1cccc(C(=O)N(C)c2ccccc2OCCCCCC(=O)N2CCC(N(C)C)CC2)c1N.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride?
The InChIKey is IKRVYWWTOBFYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4.2ClH/c1-30(2)21-16-18-32(19-17-21)26(33)15-6-5-9-20-36-24-13-8-7-12-23(24)31(3)28(34)22-11-10-14-25(35-4)27(22)29;;/h7-8,10-14,21H,5-6,9,15-20,29H2,1-4H3;2*1H.
What are the key properties of 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride?
2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride has a molecular weight of 569.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride is sourced from PubChem (CID 142630820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).