N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

C27H32N4O2 — CID 175660224

IUPACN-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCCOc1ccc(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)cc1
InChIInChI=1S/C27H32N4O2/c1-3-33-23-14-12-22(13-15-23)19-31-16-8-7-11-25(31)26-28-18-24(20(2)30-26)27(32)29-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,18,25H,3,7-8,11,16-17,19H2,1-2H3,(H,29,32)
InChIKeyHSDYWNQQGIAWFK-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.84
Rot. Bonds8

About N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide

N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 175660224) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID175660224
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
SMILESCCOc1ccc(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)cc1
InChIInChI=1S/C27H32N4O2/c1-3-33-23-14-12-22(13-15-23)19-31-16-8-7-11-25(31)26-28-18-24(20(2)30-26)27(32)29-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,18,25H,3,7-8,11,16-17,19H2,1-2H3,(H,29,32)
InChIKeyHSDYWNQQGIAWFK-UHFFFAOYSA-N
XLogP4.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 110247487
N-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247725
N-[(4-fluorophenyl)methyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639751
2-[(2S)-1-benzylpiperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637314
N-[(4-fluorophenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247738
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639611
2-(1-benzoylpiperidin-2-yl)-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 110247749
N-benzyl-4-methyl-2-[(2S)-1-(2-phenylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639623
2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 110247512
N-benzyl-2-[(2R)-1-(2-cyclopentylacetyl)piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639588
N-benzyl-2-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92637069
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639593

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide (CID 175660224) is N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is CCOc1ccc(CN2CCCCC2c2ncc(C(=O)NCc3ccccc3)c(C)n2)cc1.
What is the InChIKey of N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is HSDYWNQQGIAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-33-23-14-12-22(13-15-23)19-31-16-8-7-11-25(31)26-28-18-24(20(2)30-26)27(32)29-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,18,25H,3,7-8,11,16-17,19H2,1-2H3,(H,29,32).
What are the key properties of N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide?
N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 175660224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).