4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide

C33H42N6O5 — CID 66829551

IUPAC4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide
SMILESCC(=O)N1CCCC(n2c(-c3ccccc3)c(C(=O)N3CCNCC3)n(Cc3cccc(OCC(C)CC(N)=O)c3)c2=O)C1
InChIInChI=1S/C33H42N6O5/c1-23(18-29(34)41)22-44-28-12-6-8-25(19-28)20-38-31(32(42)36-16-13-35-14-17-36)30(26-9-4-3-5-10-26)39(33(38)43)27-11-7-15-37(21-27)24(2)40/h3-6,8-10,12,19,23,27,35H,7,11,13-18,20-22H2,1-2H3,(H2,34,41)
InChIKeyACXQOAZDQZQZKG-UHFFFAOYSA-N
MW602.74 g/mol
LogP2.48
Rot. Bonds10

About 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide

4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide (PubChem CID 66829551) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide.

Molecular Properties

Compound Name4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide
PubChem CID66829551
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Name4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide
SMILESCC(=O)N1CCCC(n2c(-c3ccccc3)c(C(=O)N3CCNCC3)n(Cc3cccc(OCC(C)CC(N)=O)c3)c2=O)C1
InChIInChI=1S/C33H42N6O5/c1-23(18-29(34)41)22-44-28-12-6-8-25(19-28)20-38-31(32(42)36-16-13-35-14-17-36)30(26-9-4-3-5-10-26)39(33(38)43)27-11-7-15-37(21-27)24(2)40/h3-6,8-10,12,19,23,27,35H,7,11,13-18,20-22H2,1-2H3,(H2,34,41)
InChIKeyACXQOAZDQZQZKG-UHFFFAOYSA-N
XLogP2.48
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide
CID 59292456
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-phenoxyethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292573
1-[1-(benzenesulfinyl)piperidin-3-yl]-3-benzyl-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 143725207
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292773
1-[(3-methoxyphenyl)methyl]-3,4-diphenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292634
1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one;propanamide
CID 143725255
N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide
CID 59292438
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292726
1-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292507
1-[[2,6-bis(6-methoxy-3-pyridinyl)-4-pyridinyl]methyl]-3-cyclohexyl-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292723
1-(2-methylphenyl)-3-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292750
N-[2-[2-oxo-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-1-yl]phenyl]propane-1-sulfonamide
CID 59292614

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide?
The IUPAC name of 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide (CID 66829551) is 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide.
What is the SMILES notation for 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide?
The canonical SMILES for 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide is CC(=O)N1CCCC(n2c(-c3ccccc3)c(C(=O)N3CCNCC3)n(Cc3cccc(OCC(C)CC(N)=O)c3)c2=O)C1.
What is the InChIKey of 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide?
The InChIKey is ACXQOAZDQZQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-23(18-29(34)41)22-44-28-12-6-8-25(19-28)20-38-31(32(42)36-16-13-35-14-17-36)30(26-9-4-3-5-10-26)39(33(38)43)27-11-7-15-37(21-27)24(2)40/h3-6,8-10,12,19,23,27,35H,7,11,13-18,20-22H2,1-2H3,(H2,34,41).
What are the key properties of 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide?
4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide has a molecular weight of 602.74 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide is sourced from PubChem (CID 66829551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).