methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate

C31H36N4O3 — CID 11191502

IUPACmethyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2ccccc2NC(=O)OC)cc1
InChIInChI=1S/C31H36N4O3/c1-4-35(5-2)30(36)25-15-13-23(14-16-25)29(27-11-6-7-12-28(27)33-31(37)38-3)24-17-20-34(21-18-24)22-26-10-8-9-19-32-26/h6-16,19H,4-5,17-18,20-22H2,1-3H3,(H,33,37)
InChIKeyIVCIMMQOSXZXEG-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.84
Rot. Bonds8

About methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate

methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate (PubChem CID 11191502) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate
PubChem CID11191502
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Namemethyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2ccccc2NC(=O)OC)cc1
InChIInChI=1S/C31H36N4O3/c1-4-35(5-2)30(36)25-15-13-23(14-16-25)29(27-11-6-7-12-28(27)33-31(37)38-3)24-17-20-34(21-18-24)22-26-10-8-9-19-32-26/h6-16,19H,4-5,17-18,20-22H2,1-3H3,(H,33,37)
InChIKeyIVCIMMQOSXZXEG-UHFFFAOYSA-N
XLogP5.84
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate (CID 11191502) is methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2ccccc2NC(=O)OC)cc1.
What is the InChIKey of methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate?
The InChIKey is IVCIMMQOSXZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-4-35(5-2)30(36)25-15-13-23(14-16-25)29(27-11-6-7-12-28(27)33-31(37)38-3)24-17-20-34(21-18-24)22-26-10-8-9-19-32-26/h6-16,19H,4-5,17-18,20-22H2,1-3H3,(H,33,37).
What are the key properties of methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate?
methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate is sourced from PubChem (CID 11191502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).