4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride

C56H88ClN7O8S — CID 158229929

About 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride

4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride (PubChem CID 158229929) has the molecular formula C56H88ClN7O8S and a molecular weight of 1054.88 g/mol. Its IUPAC name is 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride
• PubChem CID: 158229929
• Molecular Formula: C56H88ClN7O8S
• Molecular Weight: 1054.88 g/mol
• Exact Mass: 1053.61
• IUPAC Name: 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride
• SMILES: CCC(CC)NCc1ccc(C(=O)NC)cc1.CCC(CC)NCc1ccc(CN(C)C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)cc1.CCC(N)CC.CNC(=O)c1ccc(C=O)cc1.Cl
• InChI: InChI=1S/C28H43N3O5S.C14H22N2O.C9H9NO2.C5H13N.ClH/c1-8-25(9-2)29-18-23-10-12-24(13-11-23)19-30(5)27(32)20-36-15-14-31(6)37(33,34)28-21(3)16-26(35-7)17-22(28)4;1-4-13(5-2)16-10-11-6-8-12(9-7-11)14(17)15-3;1-10-9(12)8-4-2-7(6-11)3-5-8;1-3-5(6)4-2;/h10-13,16-17,25,29H,8-9,14-15,18-20H2,1-7H3;6-9,13,16H,4-5,10H2,1-3H3,(H,15,17);2-6H,1H3,(H,10,12);5H,3-4,6H2,1-2H3;1H
• InChIKey: BFTBBKQPMGTXPQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 201.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.88
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride?

The IUPAC name of 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride (CID 158229929) is 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride.

What is the SMILES notation for 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride?

The canonical SMILES for 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride is CCC(CC)NCc1ccc(C(=O)NC)cc1.CCC(CC)NCc1ccc(CN(C)C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)cc1.CCC(N)CC.CNC(=O)c1ccc(C=O)cc1.Cl.

What is the InChIKey of 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride?

The InChIKey is BFTBBKQPMGTXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O5S.C14H22N2O.C9H9NO2.C5H13N.ClH/c1-8-25(9-2)29-18-23-10-12-24(13-11-23)19-30(5)27(32)20-36-15-14-31(6)37(33,34)28-21(3)16-26(35-7)17-22(28)4;1-4-13(5-2)16-10-11-6-8-12(9-7-11)14(17)15-3;1-10-9(12)8-4-2-7(6-11)3-5-8;1-3-5(6)4-2;/h10-13,16-17,25,29H,8-9,14-15,18-20H2,1-7H3;6-9,13,16H,4-5,10H2,1-3H3,(H,15,17);2-6H,1H3,(H,10,12);5H,3-4,6H2,1-2H3;1H.

What are the key properties of 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride?

4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride has a molecular weight of 1054.88 g/mol, XLogP of 8.62, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride is sourced from PubChem (CID 158229929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).