3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide

C21H32N6O3 — CID 111302619

IUPAC3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(C)n1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N6O3/c1-3-22-21(23-10-9-19(28)25-18-8-4-6-16(2)24-18)27-13-11-26(12-14-27)20(29)17-7-5-15-30-17/h4,6,8,17H,3,5,7,9-15H2,1-2H3,(H,22,23)(H,24,25,28)
InChIKeyUEAACJXWZSINEP-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.01
Rot. Bonds6

About 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111302619) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111302619
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(C)n1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N6O3/c1-3-22-21(23-10-9-19(28)25-18-8-4-6-16(2)24-18)27-13-11-26(12-14-27)20(29)17-7-5-15-30-17/h4,6,8,17H,3,5,7,9-15H2,1-2H3,(H,22,23)(H,24,25,28)
InChIKeyUEAACJXWZSINEP-UHFFFAOYSA-N
XLogP1.01
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111726816
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 109402193
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301024
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111302619) is 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide is CCN/C(=N\CCC(=O)Nc1cccc(C)n1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is UEAACJXWZSINEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-3-22-21(23-10-9-19(28)25-18-8-4-6-16(2)24-18)27-13-11-26(12-14-27)20(29)17-7-5-15-30-17/h4,6,8,17H,3,5,7,9-15H2,1-2H3,(H,22,23)(H,24,25,28).
What are the key properties of 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 416.53 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111302619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).