ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C20H32N4O2 — CID 174648166

IUPACethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(CN)cc2)CC1C1CCN(C)CC1
InChIInChI=1S/C20H32N4O2/c1-3-26-20(25)24-13-12-23(18-6-4-16(14-21)5-7-18)15-19(24)17-8-10-22(2)11-9-17/h4-7,17,19H,3,8-15,21H2,1-2H3
InChIKeyKNFHKLOUAXGJEJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.13
Rot. Bonds4

About ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 174648166) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID174648166
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Nameethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(CN)cc2)CC1C1CCN(C)CC1
InChIInChI=1S/C20H32N4O2/c1-3-26-20(25)24-13-12-23(18-6-4-16(14-21)5-7-18)15-19(24)17-8-10-22(2)11-9-17/h4-7,17,19H,3,8-15,21H2,1-2H3
InChIKeyKNFHKLOUAXGJEJ-UHFFFAOYSA-N
XLogP2.13
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-piperidin-4-yl-4-pyridin-4-ylpiperazine-1-carboxylate
CID 91350585
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
CID 90752050
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
4-(4-methylphenyl)-2-[(3S)-1-methylpyrrolidin-3-yl]piperazine-1-carboxylic acid;(3S)-1-methylpyrrolidin-3-ol
CID 68796053
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
1-[4-(aminomethyl)phenyl]piperidine-3-carboxamide
CID 43188147
ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride
CID 18610964
[4-[4-(4-ethylphenyl)piperazin-1-yl]phenyl]methanamine
CID 71009970
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 131424901
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 174648166) is ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(CN)cc2)CC1C1CCN(C)CC1.
What is the InChIKey of ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is KNFHKLOUAXGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-26-20(25)24-13-12-23(18-6-4-16(14-21)5-7-18)15-19(24)17-8-10-22(2)11-9-17/h4-7,17,19H,3,8-15,21H2,1-2H3.
What are the key properties of ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 174648166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).