3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide

C35H43ClN4O5 — CID 18791472

IUPAC3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3O)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C35H43ClN4O5/c1-24-13-16-30(32(22-24)45-21-9-5-6-12-33(42)40-19-17-26(18-20-40)38(2)3)39(4)35(44)25-14-15-29(28(36)23-25)37-34(43)27-10-7-8-11-31(27)41/h7-8,10-11,13-16,22-23,26,41H,5-6,9,12,17-21H2,1-4H3,(H,37,43)
InChIKeyMYDXTUMNFYIJSQ-UHFFFAOYSA-N
MW635.21 g/mol
LogP6.37
Rot. Bonds12

About 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide

3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide (PubChem CID 18791472) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
PubChem CID18791472
Molecular FormulaC35H43ClN4O5
Molecular Weight635.21 g/mol
Exact Mass634.29
IUPAC Name3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
SMILESCc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3O)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C35H43ClN4O5/c1-24-13-16-30(32(22-24)45-21-9-5-6-12-33(42)40-19-17-26(18-20-40)38(2)3)39(4)35(44)25-14-15-29(28(36)23-25)37-34(43)27-10-7-8-11-31(27)41/h7-8,10-11,13-16,22-23,26,41H,5-6,9,12,17-21H2,1-4H3,(H,37,43)
InChIKeyMYDXTUMNFYIJSQ-UHFFFAOYSA-N
XLogP6.37
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
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
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
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-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
CID 18791315
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-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide
CID 18791601
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride
CID 18355075
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
CID 18791544
4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
CID 18791296

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide (CID 18791472) is 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3O)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1.
What is the InChIKey of 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide?
The InChIKey is MYDXTUMNFYIJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O5/c1-24-13-16-30(32(22-24)45-21-9-5-6-12-33(42)40-19-17-26(18-20-40)38(2)3)39(4)35(44)25-14-15-29(28(36)23-25)37-34(43)27-10-7-8-11-31(27)41/h7-8,10-11,13-16,22-23,26,41H,5-6,9,12,17-21H2,1-4H3,(H,37,43).
What are the key properties of 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide?
3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide has a molecular weight of 635.21 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide is sourced from PubChem (CID 18791472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).