N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C23H36IN5O3 — CID 111300792

IUPACN-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C23H35N5O3.HI/c1-3-7-21(29)26-19-9-5-8-18(16-19)17-25-23(24-4-2)28-13-11-27(12-14-28)22(30)20-10-6-15-31-20;/h5,8-9,16,20H,3-4,6-7,10-15,17H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyKOLRDKNNFBXBRG-UHFFFAOYSA-N
MW557.48 g/mol
LogP2.83
Rot. Bonds7

About N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111300792) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111300792
Molecular FormulaC23H36IN5O3
Molecular Weight557.48 g/mol
Exact Mass557.19
IUPAC NameN-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C23H35N5O3.HI/c1-3-7-21(29)26-19-9-5-8-18(16-19)17-25-23(24-4-2)28-13-11-27(12-14-28)22(30)20-10-6-15-31-20;/h5,8-9,16,20H,3-4,6-7,10-15,17H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyKOLRDKNNFBXBRG-UHFFFAOYSA-N
XLogP2.83
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111300370
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111301724
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111300792) is N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I.
What is the InChIKey of N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is KOLRDKNNFBXBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-3-7-21(29)26-19-9-5-8-18(16-19)17-25-23(24-4-2)28-13-11-27(12-14-28)22(30)20-10-6-15-31-20;/h5,8-9,16,20H,3-4,6-7,10-15,17H2,1-2H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111300792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).