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

C23H36IN5O3 — CID 111302098

IUPAC2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C23H35N5O3.HI/c1-4-17(2)21(29)26-19-8-5-7-18(15-19)16-25-23(24-3)28-12-10-27(11-13-28)22(30)20-9-6-14-31-20;/h5,7-8,15,17,20H,4,6,9-14,16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyBBCBNHPOPSQKIV-UHFFFAOYSA-N
MW557.48 g/mol
LogP2.69
Rot. Bonds6

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

2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111302098) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111302098
Molecular FormulaC23H36IN5O3
Molecular Weight557.48 g/mol
Exact Mass557.19
IUPAC Name2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C23H35N5O3.HI/c1-4-17(2)21(29)26-19-8-5-7-18(15-19)16-25-23(24-3)28-12-10-27(11-13-28)22(30)20-9-6-14-31-20;/h5,7-8,15,17,20H,4,6,9-14,16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyBBCBNHPOPSQKIV-UHFFFAOYSA-N
XLogP2.69
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 52.69
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-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111153392
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
N-[3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110960881
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111302098) is 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N\C)N2CCN(C(=O)C3CCCO3)CC2)c1.I.
What is the InChIKey of 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is BBCBNHPOPSQKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-4-17(2)21(29)26-19-8-5-7-18(15-19)16-25-23(24-3)28-12-10-27(11-13-28)22(30)20-9-6-14-31-20;/h5,7-8,15,17,20H,4,6,9-14,16H2,1-3H3,(H,24,25)(H,26,29);1H.
What are the key properties of 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111302098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).