1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

C21H31N5 — CID 56743242

IUPAC1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESC=CCn1c(CN2CCN(C)C3(CCN(C)CC3)C2)nc2ccccc21
InChIInChI=1S/C21H31N5/c1-4-11-26-19-8-6-5-7-18(19)22-20(26)16-25-15-14-24(3)21(17-25)9-12-23(2)13-10-21/h4-8H,1,9-17H2,2-3H3
InChIKeyUPNKTPUNGYEQCS-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.43
Rot. Bonds4

About 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane (PubChem CID 56743242) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
PubChem CID56743242
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESC=CCn1c(CN2CCN(C)C3(CCN(C)CC3)C2)nc2ccccc21
InChIInChI=1S/C21H31N5/c1-4-11-26-19-8-6-5-7-18(19)22-20(26)16-25-15-14-24(3)21(17-25)9-12-23(2)13-10-21/h4-8H,1,9-17H2,2-3H3
InChIKeyUPNKTPUNGYEQCS-UHFFFAOYSA-N
XLogP2.43
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789048
1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56752092
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
[1-[(1-ethylbenzimidazol-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 70736382
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(1S,5R)-N,N-dimethyl-3-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56917733
N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride
CID 122236315
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
(2S,4R)-4-hydroxy-1-[(1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-2-carboxylic acid
CID 133125273

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane (CID 56743242) is 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane is C=CCn1c(CN2CCN(C)C3(CCN(C)CC3)C2)nc2ccccc21.
What is the InChIKey of 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is UPNKTPUNGYEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-4-11-26-19-8-6-5-7-18(19)22-20(26)16-25-15-14-24(3)21(17-25)9-12-23(2)13-10-21/h4-8H,1,9-17H2,2-3H3.
What are the key properties of 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane?
1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 353.51 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 56743242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).