N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

C30H34BrFN4O2 — CID 91191431

IUPACN-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)N(CCC1CCCN1C)c1ccccc1
InChIInChI=1S/C30H34BrFN4O2/c1-35-18-7-10-23(35)17-19-36(24-8-4-3-5-9-24)30(33)34-29(37)26-11-6-12-27(32)25(26)15-13-21-20-22(31)14-16-28(21)38-2/h3-6,8-9,11-12,14,16,20,23H,7,10,13,15,17-19H2,1-2H3,(H2,33,34,37)
InChIKeyADLUYHOAVQHLHA-UHFFFAOYSA-N
MW581.53 g/mol
LogP5.83
Rot. Bonds9

About N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (PubChem CID 91191431) has the molecular formula C30H34BrFN4O2 and a molecular weight of 581.53 g/mol. Its IUPAC name is N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
PubChem CID91191431
Molecular FormulaC30H34BrFN4O2
Molecular Weight581.53 g/mol
Exact Mass580.18
IUPAC NameN-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)N(CCC1CCCN1C)c1ccccc1
InChIInChI=1S/C30H34BrFN4O2/c1-35-18-7-10-23(35)17-19-36(24-8-4-3-5-9-24)30(33)34-29(37)26-11-6-12-27(32)25(26)15-13-21-20-22(31)14-16-28(21)38-2/h3-6,8-9,11-12,14,16,20,23H,7,10,13,15,17-19H2,1-2H3,(H2,33,34,37)
InChIKeyADLUYHOAVQHLHA-UHFFFAOYSA-N
XLogP5.83
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.53
LogP ≤ 55.83
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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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
CID 142904768
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1-methyl-4,5-dihydroimidazole
CID 59715225
1-[4-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 177313728
N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 142904699
1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177313747
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
1-(2-amino-3-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116597773
2-[2-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 10499737

Frequently Asked Questions

What is the IUPAC name of N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The IUPAC name of N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (CID 91191431) is N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)N(CCC1CCCN1C)c1ccccc1.
What is the InChIKey of N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The InChIKey is ADLUYHOAVQHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFN4O2/c1-35-18-7-10-23(35)17-19-36(24-8-4-3-5-9-24)30(33)34-29(37)26-11-6-12-27(32)25(26)15-13-21-20-22(31)14-16-28(21)38-2/h3-6,8-9,11-12,14,16,20,23H,7,10,13,15,17-19H2,1-2H3,(H2,33,34,37).
What are the key properties of N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide has a molecular weight of 581.53 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 91191431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).