ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate

C27H30N4O3 — CID 118758221

IUPACethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-3-34-27(33)31-18-16-30(17-19-31)26(32)23-14-15-24(22-12-8-5-9-13-22)28-25(23)29(2)20-21-10-6-4-7-11-21/h4-15H,3,16-20H2,1-2H3
InChIKeyYVBBGVXXIHUXLB-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 118758221) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID118758221
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O3/c1-3-34-27(33)31-18-16-30(17-19-31)26(32)23-14-15-24(22-12-8-5-9-13-22)28-25(23)29(2)20-21-10-6-4-7-11-21/h4-15H,3,16-20H2,1-2H3
InChIKeyYVBBGVXXIHUXLB-UHFFFAOYSA-N
XLogP4.30
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[benzyl(methyl)amino]-2-phenylpyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 42820759
ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112917074
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
2-[benzyl(methyl)amino]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6-phenylpyridine-3-carboxamide
CID 28738025
(1-ethoxycarbonylpiperidin-4-yl) 2-methyl-6-phenylpyridine-3-carboxylate
CID 71896452
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648948
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867
(4-hydroxypiperidin-1-yl)-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 110883923
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate (CID 118758221) is ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is YVBBGVXXIHUXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-34-27(33)31-18-16-30(17-19-31)26(32)23-14-15-24(22-12-8-5-9-13-22)28-25(23)29(2)20-21-10-6-4-7-11-21/h4-15H,3,16-20H2,1-2H3.
What are the key properties of ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118758221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).