pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C28H33N5O4 — CID 156781203

IUPACpyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H33N5O4/c1-36-18-17-32-13-15-33(16-14-32)26-7-3-2-6-25(26)27(34)31-24-10-8-22(9-11-24)20-30-28(35)37-21-23-5-4-12-29-19-23/h2-12,19H,13-18,20-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyWMQFPBIGGMHBLW-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.53
Rot. Bonds10

About pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781203) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781203
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H33N5O4/c1-36-18-17-32-13-15-33(16-14-32)26-7-3-2-6-25(26)27(34)31-24-10-8-22(9-11-24)20-30-28(35)37-21-23-5-4-12-29-19-23/h2-12,19H,13-18,20-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyWMQFPBIGGMHBLW-UHFFFAOYSA-N
XLogP3.53
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 4261
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CID 3162289
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CID 471257
CID 471257
CID 471251
CID 471251
CID 471254
CID 471254
CID 471262
CID 471262
CID 471272
CID 471272
CID 44344882
CID 44344882
CID 44344883
CID 44344883
CID 1872663
CID 1872663
CID 3163529
CID 3163529
CID 25155417
CID 25155417

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781203) is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is WMQFPBIGGMHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-36-18-17-32-13-15-33(16-14-32)26-7-3-2-6-25(26)27(34)31-24-10-8-22(9-11-24)20-30-28(35)37-21-23-5-4-12-29-19-23/h2-12,19H,13-18,20-21H2,1H3,(H,30,35)(H,31,34).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).