1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one

C38H50N6O2 — CID 67753486

IUPAC1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCn2ccnc2)CC1.O=C(CCc1ccccc1)N1CCCCC1CCn1ccnc1
InChIInChI=1S/2C19H25N3O/c23-19(10-9-17-6-2-1-3-7-17)22-13-5-4-8-18(22)11-14-21-15-12-20-16-21;23-19(7-6-17-4-2-1-3-5-17)22-13-9-18(10-14-22)8-12-21-15-11-20-16-21/h1-3,6-7,12,15-16,18H,4-5,8-11,13-14H2;1-5,11,15-16,18H,6-10,12-14H2
InChIKeyQJIZGFROLVYXSI-UHFFFAOYSA-N
MW622.86 g/mol
LogP6.43
Rot. Bonds12

About 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one

1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 67753486) has the molecular formula C38H50N6O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID67753486
Molecular FormulaC38H50N6O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(CCn2ccnc2)CC1.O=C(CCc1ccccc1)N1CCCCC1CCn1ccnc1
InChIInChI=1S/2C19H25N3O/c23-19(10-9-17-6-2-1-3-7-17)22-13-5-4-8-18(22)11-14-21-15-12-20-16-21;23-19(7-6-17-4-2-1-3-5-17)22-13-9-18(10-14-22)8-12-21-15-11-20-16-21/h1-3,6-7,12,15-16,18H,4-5,8-11,13-14H2;1-5,11,15-16,18H,6-10,12-14H2
InChIKeyQJIZGFROLVYXSI-UHFFFAOYSA-N
XLogP6.43
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
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1-[4-(2-imidazol-1-ylethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
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1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 96571230
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
CID 67619627
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]propan-1-one
CID 97128469
1-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-[5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42289097
2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone
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3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
1-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 125167922
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one (CID 67753486) is 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(CCn2ccnc2)CC1.O=C(CCc1ccccc1)N1CCCCC1CCn1ccnc1.
What is the InChIKey of 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is QJIZGFROLVYXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25N3O/c23-19(10-9-17-6-2-1-3-7-17)22-13-5-4-8-18(22)11-14-21-15-12-20-16-21;23-19(7-6-17-4-2-1-3-5-17)22-13-9-18(10-14-22)8-12-21-15-11-20-16-21/h1-3,6-7,12,15-16,18H,4-5,8-11,13-14H2;1-5,11,15-16,18H,6-10,12-14H2.
What are the key properties of 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one?
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 622.86 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 67753486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).