N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide

C31H37FN4O — CID 118946120

IUPACN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
SMILES[H]/N=C(\N=C\C(CC)Cc1ccccc1)C(=C)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)C(C)C1
InChIInChI=1S/C31H37FN4O/c1-5-24(17-25-9-7-6-8-10-25)19-34-30(33)23(4)35-15-16-36(21(2)20-35)31(37)28-14-12-26-11-13-27(32)18-29(26)22(28)3/h6-11,13,18-19,21,24,33H,4-5,12,14-17,20H2,1-3H3/b33-30-,34-19+
InChIKeyFOAHKUKLJBZFCD-HJNLWFCOSA-N
MW500.66 g/mol
LogP5.91
Rot. Bonds7

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

N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide (PubChem CID 118946120) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
PubChem CID118946120
Molecular FormulaC31H37FN4O
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC NameN-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
SMILES[H]/N=C(\N=C\C(CC)Cc1ccccc1)C(=C)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)C(C)C1
InChIInChI=1S/C31H37FN4O/c1-5-24(17-25-9-7-6-8-10-25)19-34-30(33)23(4)35-15-16-36(21(2)20-35)31(37)28-14-12-26-11-13-27(32)18-29(26)22(28)3/h6-11,13,18-19,21,24,33H,4-5,12,14-17,20H2,1-3H3/b33-30-,34-19+
InChIKeyFOAHKUKLJBZFCD-HJNLWFCOSA-N
XLogP5.91
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?
The IUPAC name of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide (CID 118946120) is N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide.
What is the SMILES notation for N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?
The canonical SMILES for N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide is [H]/N=C(\N=C\C(CC)Cc1ccccc1)C(=C)N1CCN(C(=O)C2=C(C)c3cc(F)ccc3CC2)C(C)C1.
What is the InChIKey of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?
The InChIKey is FOAHKUKLJBZFCD-HJNLWFCOSA-N. The full InChI is InChI=1S/C31H37FN4O/c1-5-24(17-25-9-7-6-8-10-25)19-34-30(33)23(4)35-15-16-36(21(2)20-35)31(37)28-14-12-26-11-13-27(32)18-29(26)22(28)3/h6-11,13,18-19,21,24,33H,4-5,12,14-17,20H2,1-3H3/b33-30-,34-19+.
What are the key properties of N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?
N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide has a molecular weight of 500.66 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 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)-3-methylpiperazin-1-yl]prop-2-enimidamide is sourced from PubChem (CID 118946120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).