1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

C24H27N3O3 — CID 55497086

IUPAC1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-2-30-19-11-9-17(10-12-19)22(28)13-14-23(29)27-15-5-6-18(16-27)24-25-20-7-3-4-8-21(20)26-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3,(H,25,26)
InChIKeyOYCUSNKHOPWRMH-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.33
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (PubChem CID 55497086) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
PubChem CID55497086
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-2-30-19-11-9-17(10-12-19)22(28)13-14-23(29)27-15-5-6-18(16-27)24-25-20-7-3-4-8-21(20)26-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3,(H,25,26)
InChIKeyOYCUSNKHOPWRMH-UHFFFAOYSA-N
XLogP4.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 51929563
2-[4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 42932459
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 56807357
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (CID 55497086) is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The InChIKey is OYCUSNKHOPWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-30-19-11-9-17(10-12-19)22(28)13-14-23(29)27-15-5-6-18(16-27)24-25-20-7-3-4-8-21(20)26-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3,(H,25,26).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione has a molecular weight of 405.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 55497086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).