benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

C23H28ClN3O3 — CID 508805

IUPACbenzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c24-21-8-6-19(7-9-21)16-27-12-10-18(11-13-27)14-25-22(28)15-26-23(29)30-17-20-4-2-1-3-5-20/h1-9,18H,10-17H2,(H,25,28)(H,26,29)
InChIKeyNENMSTHQRFKWEY-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.59
Rot. Bonds8

About benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 508805) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID508805
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namebenzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c24-21-8-6-19(7-9-21)16-27-12-10-18(11-13-27)14-25-22(28)15-26-23(29)30-17-20-4-2-1-3-5-20/h1-9,18H,10-17H2,(H,25,28)(H,26,29)
InChIKeyNENMSTHQRFKWEY-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (CID 508805) is benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is NENMSTHQRFKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c24-21-8-6-19(7-9-21)16-27-12-10-18(11-13-27)14-25-22(28)15-26-23(29)30-17-20-4-2-1-3-5-20/h1-9,18H,10-17H2,(H,25,28)(H,26,29).
What are the key properties of benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 429.95 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 508805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).