[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium

C25H30N5O+ — CID 145005760

IUPAC[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
SMILESCC1CC(Cn2cnc3cc(/C(C=[NH2+])=C/N)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C25H29N5O/c1-18-11-20(16-30(18)25(31)10-7-19-5-3-2-4-6-19)15-29-17-28-23-12-21(8-9-24(23)29)22(13-26)14-27/h2-6,8-9,12-14,17-18,20,26H,7,10-11,15-16,27H2,1H3/p+1/b22-14+,26-13?
InChIKeyOEOFKQHRLSWEEC-SFHFQHLVSA-O
MW416.55 g/mol
LogP2.04
Rot. Bonds7

About [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium

[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium (PubChem CID 145005760) has the molecular formula C25H30N5O+ and a molecular weight of 416.55 g/mol. Its IUPAC name is [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
PubChem CID145005760
Molecular FormulaC25H30N5O+
Molecular Weight416.55 g/mol
Exact Mass416.24
IUPAC Name[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
SMILESCC1CC(Cn2cnc3cc(/C(C=[NH2+])=C/N)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C25H29N5O/c1-18-11-20(16-30(18)25(31)10-7-19-5-3-2-4-6-19)15-29-17-28-23-12-21(8-9-24(23)29)22(13-26)14-27/h2-6,8-9,12-14,17-18,20,26H,7,10-11,15-16,27H2,1H3/p+1/b22-14+,26-13?
InChIKeyOEOFKQHRLSWEEC-SFHFQHLVSA-O
XLogP2.04
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
CID 145005747
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118685294
cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 145005726
1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118682929
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 130295579
1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118681794
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?
The IUPAC name of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium (CID 145005760) is [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium is CC1CC(Cn2cnc3cc(/C(C=[NH2+])=C/N)ccc32)CN1C(=O)CCc1ccccc1.
What is the InChIKey of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?
The InChIKey is OEOFKQHRLSWEEC-SFHFQHLVSA-O. The full InChI is InChI=1S/C25H29N5O/c1-18-11-20(16-30(18)25(31)10-7-19-5-3-2-4-6-19)15-29-17-28-23-12-21(8-9-24(23)29)22(13-26)14-27/h2-6,8-9,12-14,17-18,20,26H,7,10-11,15-16,27H2,1H3/p+1/b22-14+,26-13?.
What are the key properties of [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium?
[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium has a molecular weight of 416.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 145005760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).