4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

About 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (PubChem CID 18791388) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name	4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
PubChem CID	18791388
Molecular Formula	C40H55N5O6
Molecular Weight	701.91 g/mol
Exact Mass	701.42
IUPAC Name	4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
SMILES	COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OC(C)CCN
InChI	InChI=1S/C40H55N5O6/c1-28-15-18-34(37(26-28)50-25-11-7-8-14-38(46)45-23-20-31(21-24-45)43(3)4)44(5)40(48)30-16-17-33(36(27-30)49-6)42-39(47)32-12-9-10-13-35(32)51-29(2)19-22-41/h9-10,12-13,15-18,26-27,29,31H,7-8,11,14,19-25,41H2,1-6H3,(H,42,47)
InChIKey	KGHXNQNMRZXSCQ-UHFFFAOYSA-N
XLogP	6.14
TPSA	126.67 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 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) is 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCC(N(C)C)CC2)ccc1NC(=O)c1ccccc1OC(C)CCN.

What is the InChIKey of 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

The InChIKey is KGHXNQNMRZXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O6/c1-28-15-18-34(37(26-28)50-25-11-7-8-14-38(46)45-23-20-31(21-24-45)43(3)4)44(5)40(48)30-16-17-33(36(27-30)49-6)42-39(47)32-12-9-10-13-35(32)51-29(2)19-22-41/h9-10,12-13,15-18,26-27,29,31H,7-8,11,14,19-25,41H2,1-6H3,(H,42,47).

What are the key properties of 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?

4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide has a molecular weight of 701.91 g/mol, XLogP of 6.14, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 18791388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).