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

C28H33N5O3 — CID 156781200

IUPACpyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H33N5O3/c1-2-14-32-15-17-33(18-16-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)20-30-28(35)36-21-23-6-5-13-29-19-23/h3-13,19H,2,14-18,20-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyPLCQLVRNMKSZQY-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.29
Rot. Bonds9

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

pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781200) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781200
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C28H33N5O3/c1-2-14-32-15-17-33(18-16-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)20-30-28(35)36-21-23-6-5-13-29-19-23/h3-13,19H,2,14-18,20-21H2,1H3,(H,30,35)(H,31,34)
InChIKeyPLCQLVRNMKSZQY-UHFFFAOYSA-N
XLogP4.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.29
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-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (CID 156781200) is pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is CCCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is PLCQLVRNMKSZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-2-14-32-15-17-33(18-16-32)26-8-4-3-7-25(26)27(34)31-24-11-9-22(10-12-24)20-30-28(35)36-21-23-6-5-13-29-19-23/h3-13,19H,2,14-18,20-21H2,1H3,(H,30,35)(H,31,34).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-(4-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 4.29, 9 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-propylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).