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

C27H31N5O3 — CID 156781189

IUPACpyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)
InChIKeyGTYQBMHURMYYGD-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.90
Rot. Bonds8

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

pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781189) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781189
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)
InChIKeyGTYQBMHURMYYGD-UHFFFAOYSA-N
XLogP3.90
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (CID 156781189) is pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is CCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is GTYQBMHURMYYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 473.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).