N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide

C31H36FIN4O — CID 118946086

IUPACN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide
SMILESC=C(C(=N/C)/N=C/C(CC)Cc1ccccc1)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)CC1I
InChIInChI=1S/C31H36FIN4O/c1-5-23(17-24-9-7-6-8-10-24)19-35-30(34-4)22(3)37-16-15-36(20-29(37)33)31(38)27-14-12-25-11-13-26(32)18-28(25)21(27)2/h6-11,13,18-19,23,29H,3,5,12,14-17,20H2,1-2,4H3/b34-30-,35-19+
InChIKeyQPTKLOAKBLJDQA-IFBMQCSMSA-N
MW626.56 g/mol
LogP6.33
Rot. Bonds7

About N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide

N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide (PubChem CID 118946086) has the molecular formula C31H36FIN4O and a molecular weight of 626.56 g/mol. Its IUPAC name is N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide.

Molecular Properties

Compound NameN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide
PubChem CID118946086
Molecular FormulaC31H36FIN4O
Molecular Weight626.56 g/mol
Exact Mass626.19
IUPAC NameN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide
SMILESC=C(C(=N/C)/N=C/C(CC)Cc1ccccc1)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)CC1I
InChIInChI=1S/C31H36FIN4O/c1-5-23(17-24-9-7-6-8-10-24)19-35-30(34-4)22(3)37-16-15-36(20-29(37)33)31(38)27-14-12-25-11-13-26(32)18-28(25)21(27)2/h6-11,13,18-19,23,29H,3,5,12,14-17,20H2,1-2,4H3/b34-30-,35-19+
InChIKeyQPTKLOAKBLJDQA-IFBMQCSMSA-N
XLogP6.33
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide?
The IUPAC name of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide (CID 118946086) is N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide.
What is the SMILES notation for N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide?
The canonical SMILES for N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide is C=C(C(=N/C)/N=C/C(CC)Cc1ccccc1)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)CC1I.
What is the InChIKey of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide?
The InChIKey is QPTKLOAKBLJDQA-IFBMQCSMSA-N. The full InChI is InChI=1S/C31H36FIN4O/c1-5-23(17-24-9-7-6-8-10-24)19-35-30(34-4)22(3)37-16-15-36(20-29(37)33)31(38)27-14-12-25-11-13-26(32)18-28(25)21(27)2/h6-11,13,18-19,23,29H,3,5,12,14-17,20H2,1-2,4H3/b34-30-,35-19+.
What are the key properties of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide?
N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide has a molecular weight of 626.56 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide is sourced from PubChem (CID 118946086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).