3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide

C27H27N5O3 — CID 55987091

IUPAC3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-20(22-7-9-25(10-8-22)35-18-21-4-3-12-28-17-21)30-27(34)23-5-2-6-24(16-23)31-26(33)11-14-32-15-13-29-19-32/h2-10,12-13,15-17,19-20H,11,14,18H2,1H3,(H,30,34)(H,31,33)
InChIKeyJLTKAQKFQZPZTB-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.38
Rot. Bonds10

About 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide

3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide (PubChem CID 55987091) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
PubChem CID55987091
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C27H27N5O3/c1-20(22-7-9-25(10-8-22)35-18-21-4-3-12-28-17-21)30-27(34)23-5-2-6-24(16-23)31-26(33)11-14-32-15-13-29-19-32/h2-10,12-13,15-17,19-20H,11,14,18H2,1H3,(H,30,34)(H,31,33)
InChIKeyJLTKAQKFQZPZTB-UHFFFAOYSA-N
XLogP4.38
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55774349
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-[3-oxo-1-phenyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethylamino]propyl]benzamide
CID 55693376
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 51943853
2-(2-oxo-1-pyridinyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470469
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55776871
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
2,5-dimethyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 46454003
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
CID 55986679
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide (CID 55987091) is 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide is CC(NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide?
The InChIKey is JLTKAQKFQZPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-20(22-7-9-25(10-8-22)35-18-21-4-3-12-28-17-21)30-27(34)23-5-2-6-24(16-23)31-26(33)11-14-32-15-13-29-19-32/h2-10,12-13,15-17,19-20H,11,14,18H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide?
3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide has a molecular weight of 469.55 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 55987091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).