2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone

C60H91ClN8O4 — CID 177355228

About 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone

2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone (PubChem CID 177355228) has the molecular formula C60H91ClN8O4 and a molecular weight of 1023.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
• PubChem CID: 177355228
• Molecular Formula: C60H91ClN8O4
• Molecular Weight: 1023.89 g/mol
• Exact Mass: 1022.69
• IUPAC Name: 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
• SMILES: C=C(/C=C(\C)C(C)N1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc2c(c1)NC(COC)N2.CC.CC.CCCC(CCC)CN1CCN(c2ccc(NC(CCC=O)C(N)=O)cc2Cl)CC1
• InChI: InChI=1S/C33H42N4O2.C23H37ClN4O2.2C2H6/c1-22(24(3)37-17-14-28(15-18-37)27-9-7-26(8-10-27)25(4)38)19-23(2)30(13-16-34-5)29-11-12-31-32(20-29)36-33(35-31)21-39-6;1-3-6-18(7-4-2)17-27-11-13-28(14-12-27)22-10-9-19(16-20(22)24)26-21(23(25)30)8-5-15-29;2*1-2/h7-13,16,19-20,24,28,33,35-36H,2,14-15,17-18,21H2,1,3-6H3;9-10,15-16,18,21,26H,3-8,11-14,17H2,1-2H3,(H2,25,30);2*1-2H3/b22-19+,30-13+,34-16+
• InChIKey: GSLVZEGTJGJAPF-WPONHRBISA-N
• XLogP: 12.53
• TPSA: 144.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.89
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?

The IUPAC name of 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone (CID 177355228) is 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone.

What is the SMILES notation for 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?

The canonical SMILES for 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone is C=C(/C=C(\C)C(C)N1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc2c(c1)NC(COC)N2.CC.CC.CCCC(CCC)CN1CCN(c2ccc(NC(CCC=O)C(N)=O)cc2Cl)CC1.

What is the InChIKey of 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?

The InChIKey is GSLVZEGTJGJAPF-WPONHRBISA-N. The full InChI is InChI=1S/C33H42N4O2.C23H37ClN4O2.2C2H6/c1-22(24(3)37-17-14-28(15-18-37)27-9-7-26(8-10-27)25(4)38)19-23(2)30(13-16-34-5)29-11-12-31-32(20-29)36-33(35-31)21-39-6;1-3-6-18(7-4-2)17-27-11-13-28(14-12-27)22-10-9-19(16-20(22)24)26-21(23(25)30)8-5-15-29;2*1-2/h7-13,16,19-20,24,28,33,35-36H,2,14-15,17-18,21H2,1,3-6H3;9-10,15-16,18,21,26H,3-8,11-14,17H2,1-2H3,(H2,25,30);2*1-2H3/b22-19+,30-13+,34-16+;;;.

What are the key properties of 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?

2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 1023.89 g/mol, XLogP of 12.53, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 177355228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).