[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H47N5O2 — CID 67433379

IUPAC[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN1CCN(Cc2ccc(CN(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C35H47N5O2/c1-3-38-23-25-40(26-24-38)28-30-15-13-29(14-16-30)27-37(2)21-22-39-19-17-32(18-20-39)42-35(41)36-34-12-8-7-11-33(34)31-9-5-4-6-10-31/h4-16,32H,3,17-28H2,1-2H3,(H,36,41)
InChIKeyKHMXTTJJDDUEEX-UHFFFAOYSA-N
MW569.79 g/mol
LogP5.64
Rot. Bonds11

About [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 67433379) has the molecular formula C35H47N5O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID67433379
Molecular FormulaC35H47N5O2
Molecular Weight569.79 g/mol
Exact Mass569.37
IUPAC Name[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN1CCN(Cc2ccc(CN(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C35H47N5O2/c1-3-38-23-25-40(26-24-38)28-30-15-13-29(14-16-30)27-37(2)21-22-39-19-17-32(18-20-39)42-35(41)36-34-12-8-7-11-33(34)31-9-5-4-6-10-31/h4-16,32H,3,17-28H2,1-2H3,(H,36,41)
InChIKeyKHMXTTJJDDUEEX-UHFFFAOYSA-N
XLogP5.64
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 67433379) is [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN1CCN(Cc2ccc(CN(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is KHMXTTJJDDUEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2/c1-3-38-23-25-40(26-24-38)28-30-15-13-29(14-16-30)27-37(2)21-22-39-19-17-32(18-20-39)42-35(41)36-34-12-8-7-11-33(34)31-9-5-4-6-10-31/h4-16,32H,3,17-28H2,1-2H3,(H,36,41).
What are the key properties of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 569.79 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 67433379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).