3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide

C21H31N5O — CID 6899705

IUPAC3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
SMILESCN1CCN(CCC(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)CC1
InChIInChI=1S/C21H31N5O/c1-21(2)17-7-5-6-8-18(17)25(4)19(21)9-11-22-23-20(27)10-12-26-15-13-24(3)14-16-26/h5-9,11H,10,12-16H2,1-4H3,(H,23,27)/b19-9-,22-11+
InChIKeyOJCJZAFPTSPAFZ-VMKFXXQGSA-N
MW369.51 g/mol
LogP2.04
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide

3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide (PubChem CID 6899705) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
PubChem CID6899705
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
SMILESCN1CCN(CCC(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)CC1
InChIInChI=1S/C21H31N5O/c1-21(2)17-7-5-6-8-18(17)25(4)19(21)9-11-22-23-20(27)10-12-26-15-13-24(3)14-16-26/h5-9,11H,10,12-16H2,1-4H3,(H,23,27)/b19-9-,22-11+
InChIKeyOJCJZAFPTSPAFZ-VMKFXXQGSA-N
XLogP2.04
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide (CID 6899705) is 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide is CN1CCN(CCC(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The InChIKey is OJCJZAFPTSPAFZ-VMKFXXQGSA-N. The full InChI is InChI=1S/C21H31N5O/c1-21(2)17-7-5-6-8-18(17)25(4)19(21)9-11-22-23-20(27)10-12-26-15-13-24(3)14-16-26/h5-9,11H,10,12-16H2,1-4H3,(H,23,27)/b19-9-,22-11+.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide has a molecular weight of 369.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide is sourced from PubChem (CID 6899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).