4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline

C17H22ClN3 — CID 58987682

IUPAC4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline
SMILESC#CCN(C)c1ccc(Cl)cc1/C(C)=N/N1CCCCC1
InChIInChI=1S/C17H22ClN3/c1-4-10-20(3)17-9-8-15(18)13-16(17)14(2)19-21-11-6-5-7-12-21/h1,8-9,13H,5-7,10-12H2,2-3H3/b19-14+
InChIKeyJWSFJUFHNJQHNH-XMHGGMMESA-N
MW303.84 g/mol
LogP3.62
Rot. Bonds4

About 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline

4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline (PubChem CID 58987682) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline
PubChem CID58987682
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline
SMILESC#CCN(C)c1ccc(Cl)cc1/C(C)=N/N1CCCCC1
InChIInChI=1S/C17H22ClN3/c1-4-10-20(3)17-9-8-15(18)13-16(17)14(2)19-21-11-6-5-7-12-21/h1,8-9,13H,5-7,10-12H2,2-3H3/b19-14+
InChIKeyJWSFJUFHNJQHNH-XMHGGMMESA-N
XLogP3.62
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline?
The IUPAC name of 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline (CID 58987682) is 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline.
What is the SMILES notation for 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline?
The canonical SMILES for 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline is C#CCN(C)c1ccc(Cl)cc1/C(C)=N/N1CCCCC1.
What is the InChIKey of 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline?
The InChIKey is JWSFJUFHNJQHNH-XMHGGMMESA-N. The full InChI is InChI=1S/C17H22ClN3/c1-4-10-20(3)17-9-8-15(18)13-16(17)14(2)19-21-11-6-5-7-12-21/h1,8-9,13H,5-7,10-12H2,2-3H3/b19-14+.
What are the key properties of 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline?
4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline has a molecular weight of 303.84 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-N-prop-2-ynylaniline is sourced from PubChem (CID 58987682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).