N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide

C20H30N4O — CID 154562063

IUPACN-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide
SMILES[H]/N=C(/C=C(N)c1ccccc1CC)NC(=O)CCCN1CCCCC1
InChIInChI=1S/C20H30N4O/c1-2-16-9-4-5-10-17(16)18(21)15-19(22)23-20(25)11-8-14-24-12-6-3-7-13-24/h4-5,9-10,15H,2-3,6-8,11-14,21H2,1H3,(H2,22,23,25)
InChIKeyODAFWXSPOGEQLU-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.91
Rot. Bonds7

About N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide

N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide (PubChem CID 154562063) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide
PubChem CID154562063
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide
SMILES[H]/N=C(/C=C(N)c1ccccc1CC)NC(=O)CCCN1CCCCC1
InChIInChI=1S/C20H30N4O/c1-2-16-9-4-5-10-17(16)18(21)15-19(22)23-20(25)11-8-14-24-12-6-3-7-13-24/h4-5,9-10,15H,2-3,6-8,11-14,21H2,1H3,(H2,22,23,25)
InChIKeyODAFWXSPOGEQLU-UHFFFAOYSA-N
XLogP2.91
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide (CID 154562063) is N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide is [H]/N=C(/C=C(N)c1ccccc1CC)NC(=O)CCCN1CCCCC1.
What is the InChIKey of N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide?
The InChIKey is ODAFWXSPOGEQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-2-16-9-4-5-10-17(16)18(21)15-19(22)23-20(25)11-8-14-24-12-6-3-7-13-24/h4-5,9-10,15H,2-3,6-8,11-14,21H2,1H3,(H2,22,23,25).
What are the key properties of N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide?
N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide has a molecular weight of 342.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-3-(2-ethylphenyl)prop-2-enimidoyl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 154562063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).