methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate

C22H28N2O2 — CID 91339483

IUPACmethyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C22H28N2O2/c1-26-22(25)15-18-7-5-8-19(13-18)16-23-21-10-6-9-20(14-21)17-24-11-3-2-4-12-24/h5-10,13-14,23H,2-4,11-12,15-17H2,1H3
InChIKeyMQRPVEMTNNHWDS-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.00
Rot. Bonds7

About methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate

methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate (PubChem CID 91339483) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
PubChem CID91339483
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namemethyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C22H28N2O2/c1-26-22(25)15-18-7-5-8-19(13-18)16-23-21-10-6-9-20(14-21)17-24-11-3-2-4-12-24/h5-10,13-14,23H,2-4,11-12,15-17H2,1H3
InChIKeyMQRPVEMTNNHWDS-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
N-(pyridin-4-ylmethyl)-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691841
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetic acid
CID 126604086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate (CID 91339483) is methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNc2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate?
The InChIKey is MQRPVEMTNNHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-22(25)15-18-7-5-8-19(13-18)16-23-21-10-6-9-20(14-21)17-24-11-3-2-4-12-24/h5-10,13-14,23H,2-4,11-12,15-17H2,1H3.
What are the key properties of methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate?
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate has a molecular weight of 352.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate is sourced from PubChem (CID 91339483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).