3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane

C49H58ClN5O2 — CID 67568717

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
SMILESCC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O.C22H28ClNO/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h1-8,10-15,26H,9,16-21H2,(H,28,32);4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeyMMOJSZYBFUWLBB-UHFFFAOYSA-N
MW784.49 g/mol
LogP9.62
Rot. Bonds13

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane (PubChem CID 67568717) has the molecular formula C49H58ClN5O2 and a molecular weight of 784.49 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
PubChem CID67568717
Molecular FormulaC49H58ClN5O2
Molecular Weight784.49 g/mol
Exact Mass783.43
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
SMILESCC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O.C22H28ClNO/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h1-8,10-15,26H,9,16-21H2,(H,28,32);4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeyMMOJSZYBFUWLBB-UHFFFAOYSA-N
XLogP9.62
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.49
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
CID 13105521
3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13105572
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 159159754
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane (CID 67568717) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane is CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane?
The InChIKey is MMOJSZYBFUWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O.C22H28ClNO/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h1-8,10-15,26H,9,16-21H2,(H,28,32);4-6,9-14H,2-3,7-8,15-18H2,1H3.
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane has a molecular weight of 784.49 g/mol, XLogP of 9.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane is sourced from PubChem (CID 67568717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).