N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C25H28N4O3 — CID 95581974

IUPACN-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(CCn1ccnc1)Nc1cccc(C(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C25H28N4O3/c30-24(11-13-28-14-12-26-19-28)27-22-9-4-8-21(16-22)25(31)29(18-23-10-5-15-32-23)17-20-6-2-1-3-7-20/h1-4,6-9,12,14,16,19,23H,5,10-11,13,15,17-18H2,(H,27,30)/t23-/m1/s1
InChIKeyKAKGVDSCROLGRD-HSZRJFAPSA-N
MW432.52 g/mol
LogP3.73
Rot. Bonds9

About N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 95581974) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID95581974
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(CCn1ccnc1)Nc1cccc(C(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C25H28N4O3/c30-24(11-13-28-14-12-26-19-28)27-22-9-4-8-21(16-22)25(31)29(18-23-10-5-15-32-23)17-20-6-2-1-3-7-20/h1-4,6-9,12,14,16,19,23H,5,10-11,13,15,17-18H2,(H,27,30)/t23-/m1/s1
InChIKeyKAKGVDSCROLGRD-HSZRJFAPSA-N
XLogP3.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469
2-[3-[oxolan-2-ylmethyl(pyridin-2-ylmethyl)carbamoyl]anilino]acetic acid
CID 46988637
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
3-(3-imidazol-1-ylpropanoylamino)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55985388
(2R)-N-[3-[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94489977
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 95581974) is N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(CCn1ccnc1)Nc1cccc(C(=O)N(Cc2ccccc2)C[C@H]2CCCO2)c1.
What is the InChIKey of N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KAKGVDSCROLGRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-24(11-13-28-14-12-26-19-28)27-22-9-4-8-21(16-22)25(31)29(18-23-10-5-15-32-23)17-20-6-2-1-3-7-20/h1-4,6-9,12,14,16,19,23H,5,10-11,13,15,17-18H2,(H,27,30)/t23-/m1/s1.
What are the key properties of N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 432.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-imidazol-1-ylpropanoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 95581974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).