4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane

C23H36N4 — CID 144968745

IUPAC4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane
SMILESCC.CN(CCCC1CCN(c2ccc(N)cc2)CC1)c1ccc(N)cc1
InChIInChI=1S/C21H30N4.C2H6/c1-24(20-8-4-18(22)5-9-20)14-2-3-17-12-15-25(16-13-17)21-10-6-19(23)7-11-21;1-2/h4-11,17H,2-3,12-16,22-23H2,1H3;1-2H3
InChIKeyGELRQAKNCSUZBB-UHFFFAOYSA-N
MW368.57 g/mol
LogP5.01
Rot. Bonds6

About 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane

4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane (PubChem CID 144968745) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane.

Molecular Properties

Compound Name4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane
PubChem CID144968745
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane
SMILESCC.CN(CCCC1CCN(c2ccc(N)cc2)CC1)c1ccc(N)cc1
InChIInChI=1S/C21H30N4.C2H6/c1-24(20-8-4-18(22)5-9-20)14-2-3-17-12-15-25(16-13-17)21-10-6-19(23)7-11-21;1-2/h4-11,17H,2-3,12-16,22-23H2,1H3;1-2H3
InChIKeyGELRQAKNCSUZBB-UHFFFAOYSA-N
XLogP5.01
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane?
The IUPAC name of 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane (CID 144968745) is 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane.
What is the SMILES notation for 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane?
The canonical SMILES for 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane is CC.CN(CCCC1CCN(c2ccc(N)cc2)CC1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane?
The InChIKey is GELRQAKNCSUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.C2H6/c1-24(20-8-4-18(22)5-9-20)14-2-3-17-12-15-25(16-13-17)21-10-6-19(23)7-11-21;1-2/h4-11,17H,2-3,12-16,22-23H2,1H3;1-2H3.
What are the key properties of 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane?
4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane has a molecular weight of 368.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[1-(4-aminophenyl)piperidin-4-yl]propyl]-4-N-methylbenzene-1,4-diamine;ethane is sourced from PubChem (CID 144968745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).