(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate

C24H35N3O3 — CID 171051075

IUPAC(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate
SMILESCc1ccc(CN(Cc2ccc(OCC(C)C)cc2)C(=O)OC2CCN(C)CC2)[nH]1
InChIInChI=1S/C24H35N3O3/c1-18(2)17-29-22-9-6-20(7-10-22)15-27(16-21-8-5-19(3)25-21)24(28)30-23-11-13-26(4)14-12-23/h5-10,18,23,25H,11-17H2,1-4H3
InChIKeyODMAUELUKALKCA-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.59
Rot. Bonds8

About (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate

(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate (PubChem CID 171051075) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate
PubChem CID171051075
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate
SMILESCc1ccc(CN(Cc2ccc(OCC(C)C)cc2)C(=O)OC2CCN(C)CC2)[nH]1
InChIInChI=1S/C24H35N3O3/c1-18(2)17-29-22-9-6-20(7-10-22)15-27(16-21-8-5-19(3)25-21)24(28)30-23-11-13-26(4)14-12-23/h5-10,18,23,25H,11-17H2,1-4H3
InChIKeyODMAUELUKALKCA-UHFFFAOYSA-N
XLogP4.59
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate (CID 171051075) is (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate is Cc1ccc(CN(Cc2ccc(OCC(C)C)cc2)C(=O)OC2CCN(C)CC2)[nH]1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate?
The InChIKey is ODMAUELUKALKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-18(2)17-29-22-9-6-20(7-10-22)15-27(16-21-8-5-19(3)25-21)24(28)30-23-11-13-26(4)14-12-23/h5-10,18,23,25H,11-17H2,1-4H3.
What are the key properties of (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate?
(1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate has a molecular weight of 413.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[[4-(2-methylpropoxy)phenyl]methyl]-N-[(5-methyl-1H-pyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 171051075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).