N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine

C27H33BrN6 — CID 129022312

IUPACN'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine
SMILESC=N/C(=C(/Br)NCCNCCC)c1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C27H33BrN6/c1-3-14-30-16-17-32-26(28)25(29-2)22-12-8-20(9-13-22)19-6-10-21(11-7-19)24-18-33-27(34-24)23-5-4-15-31-23/h6-13,18,23,30-32H,2-5,14-17H2,1H3,(H,33,34)/b26-25-
InChIKeyWNMWCRSRWRLKMY-QPLCGJKRSA-N
MW521.51 g/mol
LogP5.48
Rot. Bonds11

About N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine

N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine (PubChem CID 129022312) has the molecular formula C27H33BrN6 and a molecular weight of 521.51 g/mol. Its IUPAC name is N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine
PubChem CID129022312
Molecular FormulaC27H33BrN6
Molecular Weight521.51 g/mol
Exact Mass520.20
IUPAC NameN'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine
SMILESC=N/C(=C(/Br)NCCNCCC)c1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C27H33BrN6/c1-3-14-30-16-17-32-26(28)25(29-2)22-12-8-20(9-13-22)19-6-10-21(11-7-19)24-18-33-27(34-24)23-5-4-15-31-23/h6-13,18,23,30-32H,2-5,14-17H2,1H3,(H,33,34)/b26-25-
InChIKeyWNMWCRSRWRLKMY-QPLCGJKRSA-N
XLogP5.48
TPSA77.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 143630163
2-amino-1-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethanone
CID 141292313
5-(4-ethoxyphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650691
N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 70843482
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
2-[5-(4-propoxyphenyl)-1H-imidazol-2-yl]piperidine
CID 43651080
2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine
CID 24950799
(2S)-N-[[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70642413
2-[5-(4-bromophenyl)-1H-imidazol-2-yl]piperidine
CID 43651125
5-(4-azidophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 71580527
N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415094
2-[(2S)-pyrrolidin-2-yl]-5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-imidazole
CID 67003843

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine (CID 129022312) is N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine is C=N/C(=C(/Br)NCCNCCC)c1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1.
What is the InChIKey of N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine?
The InChIKey is WNMWCRSRWRLKMY-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H33BrN6/c1-3-14-30-16-17-32-26(28)25(29-2)22-12-8-20(9-13-22)19-6-10-21(11-7-19)24-18-33-27(34-24)23-5-4-15-31-23/h6-13,18,23,30-32H,2-5,14-17H2,1H3,(H,33,34)/b26-25-.
What are the key properties of N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine?
N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine has a molecular weight of 521.51 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 129022312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).