N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide

C29H40N4O6 — CID 57164659

IUPACN-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1C[N+](=O)[O-]
InChIInChI=1S/C29H40N4O6/c1-21-9-12-25(30-29(35)22-10-11-23(20-33(36)37)26(19-22)38-4)27(18-21)39-17-7-5-6-8-28(34)32-15-13-24(14-16-32)31(2)3/h9-12,18-19,24H,5-8,13-17,20H2,1-4H3,(H,30,35)
InChIKeyGFGMTQOHEVLWSS-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.52
Rot. Bonds13

About N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide

N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide (PubChem CID 57164659) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide
PubChem CID57164659
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC NameN-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1C[N+](=O)[O-]
InChIInChI=1S/C29H40N4O6/c1-21-9-12-25(30-29(35)22-10-11-23(20-33(36)37)26(19-22)38-4)27(18-21)39-17-7-5-6-8-28(34)32-15-13-24(14-16-32)31(2)3/h9-12,18-19,24H,5-8,13-17,20H2,1-4H3,(H,30,35)
InChIKeyGFGMTQOHEVLWSS-UHFFFAOYSA-N
XLogP4.52
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
CID 18791280
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-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium
CID 18791694
3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
CID 18791472
4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
CID 57280495
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
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-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-6-carboxamide
CID 91306912
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide
CID 57013390
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide?
The IUPAC name of N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide (CID 57164659) is N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide.
What is the SMILES notation for N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide?
The canonical SMILES for N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide is COc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1C[N+](=O)[O-].
What is the InChIKey of N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide?
The InChIKey is GFGMTQOHEVLWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-21-9-12-25(30-29(35)22-10-11-23(20-33(36)37)26(19-22)38-4)27(18-21)39-17-7-5-6-8-28(34)32-15-13-24(14-16-32)31(2)3/h9-12,18-19,24H,5-8,13-17,20H2,1-4H3,(H,30,35).
What are the key properties of N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide?
N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide has a molecular weight of 540.66 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide is sourced from PubChem (CID 57164659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).