N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide

C25H36N4O2 — CID 95832338

IUPACN-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide
SMILESCc1nccn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1
InChIInChI=1S/C25H36N4O2/c1-20-26-10-13-29(20)14-11-27-24(30)25(8-15-31-16-9-25)18-21-5-3-6-22(17-21)23-7-4-12-28(2)19-23/h3,5-6,10,13,17,23H,4,7-9,11-12,14-16,18-19H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyPXRPVMGNJULMHG-QHCPKHFHSA-N
MW424.59 g/mol
LogP3.16
Rot. Bonds7

About N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide

N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide (PubChem CID 95832338) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide
PubChem CID95832338
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide
SMILESCc1nccn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1
InChIInChI=1S/C25H36N4O2/c1-20-26-10-13-29(20)14-11-27-24(30)25(8-15-31-16-9-25)18-21-5-3-6-22(17-21)23-7-4-12-28(2)19-23/h3,5-6,10,13,17,23H,4,7-9,11-12,14-16,18-19H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyPXRPVMGNJULMHG-QHCPKHFHSA-N
XLogP3.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide with MolForge

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Related Compounds

4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]-N-[2-(5-methylpyrazol-1-yl)ethyl]oxane-4-carboxamide
CID 95832336
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-[[3-(1-methylpiperidin-3-yl)phenyl]methyl]oxane-4-carboxamide
CID 110262256
1-amino-N-[2-(2-methylimidazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119869306
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 125026020
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-[2-(2-methylimidazol-1-yl)ethyl]-1-(5-phenyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90503059
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
1-[[3-(1-methylpyrrolidin-3-yl)phenyl]methyl]cyclopropan-1-amine
CID 117333062
1-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50874520
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110148802

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide (CID 95832338) is N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide is Cc1nccn1CCNC(=O)C1(Cc2cccc([C@H]3CCCN(C)C3)c2)CCOCC1.
What is the InChIKey of N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide?
The InChIKey is PXRPVMGNJULMHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-20-26-10-13-29(20)14-11-27-24(30)25(8-15-31-16-9-25)18-21-5-3-6-22(17-21)23-7-4-12-28(2)19-23/h3,5-6,10,13,17,23H,4,7-9,11-12,14-16,18-19H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide?
N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazol-1-yl)ethyl]-4-[[3-[(3R)-1-methylpiperidin-3-yl]phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 95832338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).